2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone

C20H16ClN3O3 — CID 110830112

IUPAC2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone
SMILESO=C(CN(Cc1cccc(Cl)c1)c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16ClN3O3/c21-17-5-3-4-15(12-17)13-23(20-6-1-2-11-22-20)14-19(25)16-7-9-18(10-8-16)24(26)27/h1-12H,13-14H2
InChIKeyKEJKWIFCXSJFEO-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.53
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone

2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone (PubChem CID 110830112) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone
PubChem CID110830112
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone
SMILESO=C(CN(Cc1cccc(Cl)c1)c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16ClN3O3/c21-17-5-3-4-15(12-17)13-23(20-6-1-2-11-22-20)14-19(25)16-7-9-18(10-8-16)24(26)27/h1-12H,13-14H2
InChIKeyKEJKWIFCXSJFEO-UHFFFAOYSA-N
XLogP4.53
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830511
2-[benzyl(pyridin-2-yl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 4625405
1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone
CID 110830245
2-[benzyl(pyridin-2-yl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 118985422
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
N-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 141467047
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 7834709
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 1087314
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone (CID 110830112) is 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone is O=C(CN(Cc1cccc(Cl)c1)c1ccccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone?
The InChIKey is KEJKWIFCXSJFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-17-5-3-4-15(12-17)13-23(20-6-1-2-11-22-20)14-19(25)16-7-9-18(10-8-16)24(26)27/h1-12H,13-14H2.
What are the key properties of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone?
2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone has a molecular weight of 381.82 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 110830112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).