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

C30H38N6O2 — CID 58001057

IUPACN-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
SMILESCCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C30H38N6O2/c1-4-35-19-7-8-26(35)21-36(30(38)32-24-15-17-25(18-16-24)34(2)3)20-22-11-13-23(14-12-22)29(37)33-28-10-6-5-9-27(28)31/h5-6,9-18,26H,4,7-8,19-21,31H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyREUBUWMMISDQGA-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.11
Rot. Bonds9

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

N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide (PubChem CID 58001057) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
PubChem CID58001057
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
SMILESCCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C30H38N6O2/c1-4-35-19-7-8-26(35)21-36(30(38)32-24-15-17-25(18-16-24)34(2)3)20-22-11-13-23(14-12-22)29(37)33-28-10-6-5-9-27(28)31/h5-6,9-18,26H,4,7-8,19-21,31H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyREUBUWMMISDQGA-UHFFFAOYSA-N
XLogP5.11
TPSA93.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.11
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

tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
CID 67422721
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
CID 58001052
1-[2-(dimethylamino)ethyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 94802947
N-(2-aminophenyl)-4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
CID 91245382
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
1-[(1-ethylpyrrolidin-2-yl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-pyridin-3-ylurea
CID 75368878
4-acetamido-N-(2-aminophenyl)benzamide;4-acetamidobenzoic acid;benzene-1,2-diamine;N,N-dimethylaniline
CID 160598237
2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
CID 59224928
1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184942
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate
CID 68850756

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide (CID 58001057) is N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide is CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?
The InChIKey is REUBUWMMISDQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-4-35-19-7-8-26(35)21-36(30(38)32-24-15-17-25(18-16-24)34(2)3)20-22-11-13-23(14-12-22)29(37)33-28-10-6-5-9-27(28)31/h5-6,9-18,26H,4,7-8,19-21,31H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 5.11, 9 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-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 58001057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).