3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate

C125H116ClIN18O18 — CID 169429523

IUPAC3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate
SMILESCI.COC(=O)c1cccc2c(Cl)ncnc12.COC(=O)c1cccc2c(NCc3cccc(N(C)C(=O)c4ccc(OC)cc4)c3)ncnc12.COc1ccc(C(=O)Cc2cccc(C#N)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(C#N)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(CN)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1.COc1ccc(C(=O)O)cc1.N#Cc1cccc(N)c1
InChIInChI=1S/C26H24N4O4.C25H23N5O3.C16H18N2O2.C16H14N2O2.C16H13NO2.C10H7ClN2O2.C8H8O3.C7H6N2.CH3I/c1-30(25(31)18-10-12-20(33-2)13-11-18)19-7-4-6-17(14-19)15-27-24-21-8-5-9-22(26(32)34-3)23(21)28-16-29-24;1-30(25(32)17-9-11-19(33-2)12-10-17)18-6-3-5-16(13-18)14-27-24-21-8-4-7-20(23(26)31)22(21)28-15-29-24;2*1-18(14-5-3-4-12(10-14)11-17)16(19)13-6-8-15(20-2)9-7-13;1-19-15-7-5-14(6-8-15)16(18)10-12-3-2-4-13(9-12)11-17;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11;1-11-7-4-2-6(3-5-7)8(9)10;8-5-6-2-1-3-7(9)4-6;1-2/h4-14,16H,15H2,1-3H3,(H,27,28,29);3-13,15H,14H2,1-2H3,(H2,26,31)(H,27,28,29);3-10H,11,17H2,1-2H3;3-10H,1-2H3;2-9H,10H2,1H3;2-5H,1H3;2-5H,1H3,(H,9,10);1-4H,9H2;1H3
InChIKeyRLAZDXJTOYRFSA-UHFFFAOYSA-N
MW2320.77 g/mol
LogP21.86
Rot. Bonds28

About 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate

3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate (PubChem CID 169429523) has the molecular formula C125H116ClIN18O18 and a molecular weight of 2320.77 g/mol. Its IUPAC name is 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate.

Molecular Properties

Compound Name3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate
PubChem CID169429523
Molecular FormulaC125H116ClIN18O18
Molecular Weight2320.77 g/mol
Exact Mass2318.74
IUPAC Name3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate
SMILESCI.COC(=O)c1cccc2c(Cl)ncnc12.COC(=O)c1cccc2c(NCc3cccc(N(C)C(=O)c4ccc(OC)cc4)c3)ncnc12.COc1ccc(C(=O)Cc2cccc(C#N)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(C#N)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(CN)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1.COc1ccc(C(=O)O)cc1.N#Cc1cccc(N)c1
InChIInChI=1S/C26H24N4O4.C25H23N5O3.C16H18N2O2.C16H14N2O2.C16H13NO2.C10H7ClN2O2.C8H8O3.C7H6N2.CH3I/c1-30(25(31)18-10-12-20(33-2)13-11-18)19-7-4-6-17(14-19)15-27-24-21-8-5-9-22(26(32)34-3)23(21)28-16-29-24;1-30(25(32)17-9-11-19(33-2)12-10-17)18-6-3-5-16(13-18)14-27-24-21-8-4-7-20(23(26)31)22(21)28-15-29-24;2*1-18(14-5-3-4-12(10-14)11-17)16(19)13-6-8-15(20-2)9-7-13;1-19-15-7-5-14(6-8-15)16(18)10-12-3-2-4-13(9-12)11-17;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11;1-11-7-4-2-6(3-5-7)8(9)10;8-5-6-2-1-3-7(9)4-6;1-2/h4-14,16H,15H2,1-3H3,(H,27,28,29);3-13,15H,14H2,1-2H3,(H2,26,31)(H,27,28,29);3-10H,11,17H2,1-2H3;3-10H,1-2H3;2-9H,10H2,1H3;2-5H,1H3;2-5H,1H3,(H,9,10);1-4H,9H2;1H3
InChIKeyRLAZDXJTOYRFSA-UHFFFAOYSA-N
XLogP21.86
TPSA511.49 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002320.77
LogP ≤ 521.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate with MolForge

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Related Compounds

6-Fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638540
4-[[3-[(3-Fluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638575
4-[[2-Fluoro-3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638629
4-[[2-Fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638670
4-[[3-(Dimethylamino)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
CID 142788366
4-[[2-(Dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 117641348
4-[[3-[(4-Methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638504
4-[[3-[(4-Methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638517
4-[[3-[(4-Methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid
CID 140638563
4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid
CID 140638580
4-[[3-[[4-[3-(Dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
4-[[3-[(4-Methoxybenzoyl)amino]phenyl]methyl-methylamino]quinazoline-8-carboxylic acid
CID 140638701

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate?
The IUPAC name of 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate (CID 169429523) is 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate.
What is the SMILES notation for 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate?
The canonical SMILES for 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate is CI.COC(=O)c1cccc2c(Cl)ncnc12.COC(=O)c1cccc2c(NCc3cccc(N(C)C(=O)c4ccc(OC)cc4)c3)ncnc12.COc1ccc(C(=O)Cc2cccc(C#N)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(C#N)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(CN)c2)cc1.COc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1.COc1ccc(C(=O)O)cc1.N#Cc1cccc(N)c1.
What is the InChIKey of 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate?
The InChIKey is RLAZDXJTOYRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4.C25H23N5O3.C16H18N2O2.C16H14N2O2.C16H13NO2.C10H7ClN2O2.C8H8O3.C7H6N2.CH3I/c1-30(25(31)18-10-12-20(33-2)13-11-18)19-7-4-6-17(14-19)15-27-24-21-8-5-9-22(26(32)34-3)23(21)28-16-29-24;1-30(25(32)17-9-11-19(33-2)12-10-17)18-6-3-5-16(13-18)14-27-24-21-8-4-7-20(23(26)31)22(21)28-15-29-24;2*1-18(14-5-3-4-12(10-14)11-17)16(19)13-6-8-15(20-2)9-7-13;1-19-15-7-5-14(6-8-15)16(18)10-12-3-2-4-13(9-12)11-17;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11;1-11-7-4-2-6(3-5-7)8(9)10;8-5-6-2-1-3-7(9)4-6;1-2/h4-14,16H,15H2,1-3H3,(H,27,28,29);3-13,15H,14H2,1-2H3,(H2,26,31)(H,27,28,29);3-10H,11,17H2,1-2H3;3-10H,1-2H3;2-9H,10H2,1H3;2-5H,1H3;2-5H,1H3,(H,9,10);1-4H,9H2;1H3.
What are the key properties of 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate?
3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate has a molecular weight of 2320.77 g/mol, XLogP of 21.86, 28 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzonitrile;N-[3-(aminomethyl)phenyl]-4-methoxy-N-methylbenzamide;N-(3-cyanophenyl)-4-methoxy-N-methylbenzamide;iodomethane;4-methoxybenzoic acid;4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxamide;3-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-[(4-methoxybenzoyl)-methylamino]phenyl]methylamino]quinazoline-8-carboxylate is sourced from PubChem (CID 169429523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).