N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide

C70H76N8O9S — CID 160849630

IUPACN-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
SMILESCCCCc1ccc(N)c(NC(=O)c2ccc(C)cc2)c1.CCCCc1ccc(N)c(NC(=O)c2ccc(CNc3ccc(OC)c(OC)c3)cc2)c1.COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C26H23N3O5S.C26H31N3O3.C18H22N2O/c1-33-23-12-10-20(15-24(23)34-2)27-16-17-5-7-18(8-6-17)26(30)28-21-14-19(25-4-3-13-35-25)9-11-22(21)29(31)32;1-4-5-6-18-9-13-22(27)23(15-18)29-26(30)20-10-7-19(8-11-20)17-28-21-12-14-24(31-2)25(16-21)32-3;1-3-4-5-14-8-11-16(19)17(12-14)20-18(21)15-9-6-13(2)7-10-15/h3-15,27H,16H2,1-2H3,(H,28,30);7-16,28H,4-6,17,27H2,1-3H3,(H,29,30);6-12H,3-5,19H2,1-2H3,(H,20,21)
InChIKeySJBZOZGACDEPHW-UHFFFAOYSA-N
MW1205.49 g/mol
LogP15.87
Rot. Bonds24

About N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide

N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide (PubChem CID 160849630) has the molecular formula C70H76N8O9S and a molecular weight of 1205.49 g/mol. Its IUPAC name is N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
PubChem CID160849630
Molecular FormulaC70H76N8O9S
Molecular Weight1205.49 g/mol
Exact Mass1204.55
IUPAC NameN-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
SMILESCCCCc1ccc(N)c(NC(=O)c2ccc(C)cc2)c1.CCCCc1ccc(N)c(NC(=O)c2ccc(CNc3ccc(OC)c(OC)c3)cc2)c1.COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C26H23N3O5S.C26H31N3O3.C18H22N2O/c1-33-23-12-10-20(15-24(23)34-2)27-16-17-5-7-18(8-6-17)26(30)28-21-14-19(25-4-3-13-35-25)9-11-22(21)29(31)32;1-4-5-6-18-9-13-22(27)23(15-18)29-26(30)20-10-7-19(8-11-20)17-28-21-12-14-24(31-2)25(16-21)32-3;1-3-4-5-14-8-11-16(19)17(12-14)20-18(21)15-9-6-13(2)7-10-15/h3-15,27H,16H2,1-2H3,(H,28,30);7-16,28H,4-6,17,27H2,1-3H3,(H,29,30);6-12H,3-5,19H2,1-2H3,(H,20,21)
InChIKeySJBZOZGACDEPHW-UHFFFAOYSA-N
XLogP15.87
TPSA243.46 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.49
LogP ≤ 515.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide with MolForge

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 11453661
4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide
CID 70810004
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 69101574
N-(3,4-dimethoxyphenyl)-4-thiophen-2-ylbenzamide
CID 1483506
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
CID 10110195
N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 66893261
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
CID 88928300
CID 88928300

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide (CID 160849630) is N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide is CCCCc1ccc(N)c(NC(=O)c2ccc(C)cc2)c1.CCCCc1ccc(N)c(NC(=O)c2ccc(CNc3ccc(OC)c(OC)c3)cc2)c1.COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is SJBZOZGACDEPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S.C26H31N3O3.C18H22N2O/c1-33-23-12-10-20(15-24(23)34-2)27-16-17-5-7-18(8-6-17)26(30)28-21-14-19(25-4-3-13-35-25)9-11-22(21)29(31)32;1-4-5-6-18-9-13-22(27)23(15-18)29-26(30)20-10-7-19(8-11-20)17-28-21-12-14-24(31-2)25(16-21)32-3;1-3-4-5-14-8-11-16(19)17(12-14)20-18(21)15-9-6-13(2)7-10-15/h3-15,27H,16H2,1-2H3,(H,28,30);7-16,28H,4-6,17,27H2,1-3H3,(H,29,30);6-12H,3-5,19H2,1-2H3,(H,20,21).
What are the key properties of N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 1205.49 g/mol, XLogP of 15.87, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 160849630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).