N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide

C15H14ClN5O3 — CID 39030818

IUPACN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCc1cc(N(CCC#N)C(=O)Cn2cnc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C15H14ClN5O3/c1-11-7-12(3-4-13(11)16)20(6-2-5-17)15(22)9-19-8-14(18-10-19)21(23)24/h3-4,7-8,10H,2,6,9H2,1H3
InChIKeyOZSHJOHBCPZCBT-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.70
Rot. Bonds6

About N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide

N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 39030818) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID39030818
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCc1cc(N(CCC#N)C(=O)Cn2cnc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C15H14ClN5O3/c1-11-7-12(3-4-13(11)16)20(6-2-5-17)15(22)9-19-8-14(18-10-19)21(23)24/h3-4,7-8,10H,2,6,9H2,1H3
InChIKeyOZSHJOHBCPZCBT-UHFFFAOYSA-N
XLogP2.70
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 38980109
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24569443
N-(2-cyanoethyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(3,4-dimethylphenyl)acetamide
CID 38980480
ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55578421
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 86928234
ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
CID 78900591
2-[4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 46583019

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide (CID 39030818) is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide is Cc1cc(N(CCC#N)C(=O)Cn2cnc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is OZSHJOHBCPZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-11-7-12(3-4-13(11)16)20(6-2-5-17)15(22)9-19-8-14(18-10-19)21(23)24/h3-4,7-8,10H,2,6,9H2,1H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide?
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 347.76 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 39030818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).