N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide

C30H36N6O3 — CID 58001052

IUPACN-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
SMILESCN(C)c1ccc(NC(=O)N(CCCN2CCCC2=O)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C30H36N6O3/c1-34(2)25-16-14-24(15-17-25)32-30(39)36(20-6-19-35-18-5-9-28(35)37)21-22-10-12-23(13-11-22)29(38)33-27-8-4-3-7-26(27)31/h3-4,7-8,10-17H,5-6,9,18-21,31H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyOSLWPIXRJPPBNJ-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.63
Rot. Bonds10

About N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide (PubChem CID 58001052) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
PubChem CID58001052
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC NameN-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
SMILESCN(C)c1ccc(NC(=O)N(CCCN2CCCC2=O)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C30H36N6O3/c1-34(2)25-16-14-24(15-17-25)32-30(39)36(20-6-19-35-18-5-9-28(35)37)21-22-10-12-23(13-11-22)29(38)33-27-8-4-3-7-26(27)31/h3-4,7-8,10-17H,5-6,9,18-21,31H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyOSLWPIXRJPPBNJ-UHFFFAOYSA-N
XLogP4.63
TPSA111.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
CID 58001057
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
4-acetamido-N-(2-aminophenyl)benzamide;4-acetamidobenzoic acid;benzene-1,2-diamine;N,N-dimethylaniline
CID 160598237
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
CID 59224928
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 58001196
N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
CID 140544490
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
CID 58001118
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000940

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide (CID 58001052) is N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide is CN(C)c1ccc(NC(=O)N(CCCN2CCCC2=O)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide?
The InChIKey is OSLWPIXRJPPBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-34(2)25-16-14-24(15-17-25)32-30(39)36(20-6-19-35-18-5-9-28(35)37)21-22-10-12-23(13-11-22)29(38)33-27-8-4-3-7-26(27)31/h3-4,7-8,10-17H,5-6,9,18-21,31H2,1-2H3,(H,32,39)(H,33,38).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide has a molecular weight of 528.66 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide is sourced from PubChem (CID 58001052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).