2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid

C24H26N6O4 — CID 59224928

IUPAC2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
SMILESCN(C)c1ccc(NC(=O)N(CC(=O)O)Cc2ccc(C(=O)Nc3ccccc3N)nc2)cc1
InChIInChI=1S/C24H26N6O4/c1-29(2)18-10-8-17(9-11-18)27-24(34)30(15-22(31)32)14-16-7-12-21(26-13-16)23(33)28-20-6-4-3-5-19(20)25/h3-13H,14-15,25H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)
InChIKeyJMHVWNKNOGSOAI-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.10
Rot. Bonds8

About 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid

2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid (PubChem CID 59224928) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
PubChem CID59224928
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
SMILESCN(C)c1ccc(NC(=O)N(CC(=O)O)Cc2ccc(C(=O)Nc3ccccc3N)nc2)cc1
InChIInChI=1S/C24H26N6O4/c1-29(2)18-10-8-17(9-11-18)27-24(34)30(15-22(31)32)14-16-7-12-21(26-13-16)23(33)28-20-6-4-3-5-19(20)25/h3-13H,14-15,25H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)
InChIKeyJMHVWNKNOGSOAI-UHFFFAOYSA-N
XLogP3.10
TPSA140.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide
CID 89124435
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 145488767
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029829
N-(2-aminophenyl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 25029580
N-(2-aminophenyl)-5-[[(4-cyanophenyl)carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carboxamide
CID 25027313
N-(2-aminophenyl)-5-[[carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
CID 145488633
N-(2-aminophenyl)-5-[[2-(dimethylamino)ethyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25030763
N-(2-aminophenyl)-5-[[(3-chlorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 59225101
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225059
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029827
N-(2-aminophenyl)-5-[[pentyl(thiophen-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 145488614
N-(2-aminophenyl)-5-[[2-(dimethylamino)ethyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59224948

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid (CID 59224928) is 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid is CN(C)c1ccc(NC(=O)N(CC(=O)O)Cc2ccc(C(=O)Nc3ccccc3N)nc2)cc1.
What is the InChIKey of 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid?
The InChIKey is JMHVWNKNOGSOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-29(2)18-10-8-17(9-11-18)27-24(34)30(15-22(31)32)14-16-7-12-21(26-13-16)23(33)28-20-6-4-3-5-19(20)25/h3-13H,14-15,25H2,1-2H3,(H,27,34)(H,28,33)(H,31,32).
What are the key properties of 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid?
2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid has a molecular weight of 462.51 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-aminophenyl)carbamoyl]-3-pyridinyl]methyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]acetic acid is sourced from PubChem (CID 59224928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).