N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide

C20H17ClN4O4 — CID 19875872

IUPACN-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C(c2cccc(Cl)c2)n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN4O4/c1-13(26)9-19(27)23-17-6-5-15(11-18(17)25(28)29)20(24-8-7-22-12-24)14-3-2-4-16(21)10-14/h2-8,10-12,20H,9H2,1H3,(H,23,27)
InChIKeyWZTJIHGQMFFSTR-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.00
Rot. Bonds7

About N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide

N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide (PubChem CID 19875872) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide
PubChem CID19875872
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C(c2cccc(Cl)c2)n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN4O4/c1-13(26)9-19(27)23-17-6-5-15(11-18(17)25(28)29)20(24-8-7-22-12-24)14-3-2-4-16(21)10-14/h2-8,10-12,20H,9H2,1H3,(H,23,27)
InChIKeyWZTJIHGQMFFSTR-UHFFFAOYSA-N
XLogP4.00
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9331355
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
N-(4-bromo-2-nitrophenyl)-3-oxobutanamide
CID 4136951
N-(5-chloro-2-nitrophenyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9331654
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
7-[(3-chlorophenyl)-imidazol-1-ylmethyl]-3-(2-methylpropyl)-1H-quinoxalin-2-one
CID 19875903
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376
3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
CID 19561988

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide?
The IUPAC name of N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide (CID 19875872) is N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(C(c2cccc(Cl)c2)n2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide?
The InChIKey is WZTJIHGQMFFSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-13(26)9-19(27)23-17-6-5-15(11-18(17)25(28)29)20(24-8-7-22-12-24)14-3-2-4-16(21)10-14/h2-8,10-12,20H,9H2,1H3,(H,23,27).
What are the key properties of N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide?
N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide has a molecular weight of 412.83 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chlorophenyl)-imidazol-1-ylmethyl]-2-nitrophenyl]-3-oxobutanamide is sourced from PubChem (CID 19875872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).