3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate

C106H148N20O13 — CID 157170290

IUPAC3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate
SMILESC.CN(CCc1ccccc1)C(=O)c1ccc(CNCCCN2CCCC2=O)c(N)c1.CNC(=O)c1ccc(CN)c(N)c1.CNC(=O)c1ccc(CNCCc2ccccc2)c(N)c1.COC(=O)N1CCC(NC(=O)c2ccc(CNCCCN3CCCC3=O)c(N)c2)CC1.COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(CNCCc2ccccc2)c(N)c1.NCCCN1CCCC1=O
InChIInChI=1S/C24H32N4O2.C22H33N5O4.C17H21N3O.C17H20N2O2.C9H13N3O.C9H11NO2.C7H14N2O.CH4/c1-27(16-12-19-7-3-2-4-8-19)24(30)20-10-11-21(22(25)17-20)18-26-13-6-15-28-14-5-9-23(28)29;1-31-22(30)27-12-7-18(8-13-27)25-21(29)16-5-6-17(19(23)14-16)15-24-9-3-11-26-10-2-4-20(26)28;1-19-17(21)14-7-8-15(16(18)11-14)12-20-10-9-13-5-3-2-4-6-13;1-21-17(20)14-7-8-15(16(18)11-14)12-19-10-9-13-5-3-2-4-6-13;1-12-9(13)6-2-3-7(5-10)8(11)4-6;1-6-3-4-7(5-8(6)10)9(11)12-2;8-4-2-6-9-5-1-3-7(9)10;/h2-4,7-8,10-11,17,26H,5-6,9,12-16,18,25H2,1H3;5-6,14,18,24H,2-4,7-13,15,23H2,1H3,(H,25,29);2-8,11,20H,9-10,12,18H2,1H3,(H,19,21);2-8,11,19H,9-10,12,18H2,1H3;2-4H,5,10-11H2,1H3,(H,12,13);3-5H,10H2,1-2H3;1-6,8H2;1H4
InChIKeyANJPNVXKAVONHS-UHFFFAOYSA-N
MW1910.48 g/mol
LogP10.41
Rot. Bonds36

About 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate

3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate (PubChem CID 157170290) has the molecular formula C106H148N20O13 and a molecular weight of 1910.48 g/mol. Its IUPAC name is 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate.

Molecular Properties

Compound Name3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate
PubChem CID157170290
Molecular FormulaC106H148N20O13
Molecular Weight1910.48 g/mol
Exact Mass1909.15
IUPAC Name3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate
SMILESC.CN(CCc1ccccc1)C(=O)c1ccc(CNCCCN2CCCC2=O)c(N)c1.CNC(=O)c1ccc(CN)c(N)c1.CNC(=O)c1ccc(CNCCc2ccccc2)c(N)c1.COC(=O)N1CCC(NC(=O)c2ccc(CNCCCN3CCCC3=O)c(N)c2)CC1.COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(CNCCc2ccccc2)c(N)c1.NCCCN1CCCC1=O
InChIInChI=1S/C24H32N4O2.C22H33N5O4.C17H21N3O.C17H20N2O2.C9H13N3O.C9H11NO2.C7H14N2O.CH4/c1-27(16-12-19-7-3-2-4-8-19)24(30)20-10-11-21(22(25)17-20)18-26-13-6-15-28-14-5-9-23(28)29;1-31-22(30)27-12-7-18(8-13-27)25-21(29)16-5-6-17(19(23)14-16)15-24-9-3-11-26-10-2-4-20(26)28;1-19-17(21)14-7-8-15(16(18)11-14)12-20-10-9-13-5-3-2-4-6-13;1-21-17(20)14-7-8-15(16(18)11-14)12-19-10-9-13-5-3-2-4-6-13;1-12-9(13)6-2-3-7(5-10)8(11)4-6;1-6-3-4-7(5-8(6)10)9(11)12-2;8-4-2-6-9-5-1-3-7(9)10;/h2-4,7-8,10-11,17,26H,5-6,9,12-16,18,25H2,1H3;5-6,14,18,24H,2-4,7-13,15,23H2,1H3,(H,25,29);2-8,11,20H,9-10,12,18H2,1H3,(H,19,21);2-8,11,19H,9-10,12,18H2,1H3;2-4H,5,10-11H2,1H3,(H,12,13);3-5H,10H2,1-2H3;1-6,8H2;1H4
InChIKeyANJPNVXKAVONHS-UHFFFAOYSA-N
XLogP10.41
TPSA506.96 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.48
LogP ≤ 510.41
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480578
cyclo[(L)Pro-AMB]~3~ acetone solvate
CID 139185205
2-[4-[2-Oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl]oxyethyl 4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
CID 13768821
Methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate
CID 59881793
methyl (3Z)-3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209934
ethyl (3Z)-3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 118474231
methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 118474243
methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 123328521
ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
CID 123896214
methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
CID 129267293
bis[(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carbonyl] (Z)-but-2-enedioate
CID 137497935
Methyl 3-[[[1-(3-morpholin-4-ylpropanoyl)-2,3-dihydroindol-5-yl]amino]-phenylmethyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 144637267

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate?
The IUPAC name of 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate (CID 157170290) is 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate.
What is the SMILES notation for 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate?
The canonical SMILES for 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate is C.CN(CCc1ccccc1)C(=O)c1ccc(CNCCCN2CCCC2=O)c(N)c1.CNC(=O)c1ccc(CN)c(N)c1.CNC(=O)c1ccc(CNCCc2ccccc2)c(N)c1.COC(=O)N1CCC(NC(=O)c2ccc(CNCCCN3CCCC3=O)c(N)c2)CC1.COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(CNCCc2ccccc2)c(N)c1.NCCCN1CCCC1=O.
What is the InChIKey of 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate?
The InChIKey is ANJPNVXKAVONHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.C22H33N5O4.C17H21N3O.C17H20N2O2.C9H13N3O.C9H11NO2.C7H14N2O.CH4/c1-27(16-12-19-7-3-2-4-8-19)24(30)20-10-11-21(22(25)17-20)18-26-13-6-15-28-14-5-9-23(28)29;1-31-22(30)27-12-7-18(8-13-27)25-21(29)16-5-6-17(19(23)14-16)15-24-9-3-11-26-10-2-4-20(26)28;1-19-17(21)14-7-8-15(16(18)11-14)12-20-10-9-13-5-3-2-4-6-13;1-21-17(20)14-7-8-15(16(18)11-14)12-19-10-9-13-5-3-2-4-6-13;1-12-9(13)6-2-3-7(5-10)8(11)4-6;1-6-3-4-7(5-8(6)10)9(11)12-2;8-4-2-6-9-5-1-3-7(9)10;/h2-4,7-8,10-11,17,26H,5-6,9,12-16,18,25H2,1H3;5-6,14,18,24H,2-4,7-13,15,23H2,1H3,(H,25,29);2-8,11,20H,9-10,12,18H2,1H3,(H,19,21);2-8,11,19H,9-10,12,18H2,1H3;2-4H,5,10-11H2,1H3,(H,12,13);3-5H,10H2,1-2H3;1-6,8H2;1H4.
What are the key properties of 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate?
3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate has a molecular weight of 1910.48 g/mol, XLogP of 10.41, 36 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(aminomethyl)-N-methylbenzamide;3-amino-N-methyl-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]-N-(2-phenylethyl)benzamide;3-amino-N-methyl-4-[(2-phenylethylamino)methyl]benzamide;1-(3-aminopropyl)pyrrolidin-2-one;methane;methyl 3-amino-4-methylbenzoate;methyl 4-[[3-amino-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]piperidine-1-carboxylate;methyl 3-amino-4-[(2-phenylethylamino)methyl]benzoate is sourced from PubChem (CID 157170290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).