2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide

C20H21ClN4O — CID 142039668

IUPAC2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide
SMILESCC(Nc1cc(N)cc(-n2cccc2)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O/c1-14(20(26)23-13-15-4-6-16(21)7-5-15)24-18-10-17(22)11-19(12-18)25-8-2-3-9-25/h2-12,14,24H,13,22H2,1H3,(H,23,26)
InChIKeyXVMDWPQEQPHJRJ-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.83
Rot. Bonds6

About 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide

2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide (PubChem CID 142039668) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide
PubChem CID142039668
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide
SMILESCC(Nc1cc(N)cc(-n2cccc2)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O/c1-14(20(26)23-13-15-4-6-16(21)7-5-15)24-18-10-17(22)11-19(12-18)25-8-2-3-9-25/h2-12,14,24H,13,22H2,1H3,(H,23,26)
InChIKeyXVMDWPQEQPHJRJ-UHFFFAOYSA-N
XLogP3.83
TPSA72.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-anilino-N-[(4-chlorophenyl)methyl]propanamide
CID 25346914
(2R)-2-(3-methylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 51925493
N-[(4-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248710
N-benzyl-2-[(2-chloro-4-pyridinyl)amino]propanamide
CID 133360082
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 55394483
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)propanamide
CID 24511209
(2S)-2-(3-acetylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 35996003
N-butyl-2-(4-chloroanilino)propanamide
CID 43112925
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
N-[(4-chlorophenyl)methyl]-3-(furan-2-yl)-3-pyrrol-1-ylpropanamide
CID 46342550
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
The IUPAC name of 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide (CID 142039668) is 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
The canonical SMILES for 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide is CC(Nc1cc(N)cc(-n2cccc2)c1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
The InChIKey is XVMDWPQEQPHJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-14(20(26)23-13-15-4-6-16(21)7-5-15)24-18-10-17(22)11-19(12-18)25-8-2-3-9-25/h2-12,14,24H,13,22H2,1H3,(H,23,26).
What are the key properties of 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide has a molecular weight of 368.87 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-pyrrol-1-ylanilino)-N-[(4-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 142039668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).