N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate

C21H19N4O3- — CID 57350010

IUPACN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CN(Cc2cccnc2)C(=O)[O-])cc1
InChIInChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)24-20(26)17-9-7-15(8-10-17)13-25(21(27)28)14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,26)(H,27,28)/p-1
InChIKeyQRWITSVWAZUPRQ-UHFFFAOYSA-M
MW375.41 g/mol
LogP2.26
Rot. Bonds6

About N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 57350010) has the molecular formula C21H19N4O3- and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound NameN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID57350010
Molecular FormulaC21H19N4O3-
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC NameN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CN(Cc2cccnc2)C(=O)[O-])cc1
InChIInChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)24-20(26)17-9-7-15(8-10-17)13-25(21(27)28)14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,26)(H,27,28)/p-1
InChIKeyQRWITSVWAZUPRQ-UHFFFAOYSA-M
XLogP2.26
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 11494562
N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride
CID 87384192
N-(2-aminophenyl)-4-(4-pyridin-3-ylbutanoylamino)benzamide
CID 22668144
[4-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 68723870
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
CID 68850450
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
N-(2-aminophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43563126
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyrazin-2-ylcarbamate
CID 68850955
but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786083

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate (CID 57350010) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate is Nc1ccccc1NC(=O)c1ccc(CN(Cc2cccnc2)C(=O)[O-])cc1.
What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is QRWITSVWAZUPRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)24-20(26)17-9-7-15(8-10-17)13-25(21(27)28)14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,26)(H,27,28)/p-1.
What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 375.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 57350010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).