[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C17H20N4O3 — CID 133417899

IUPAC[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCC(Nc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C17H20N4O3/c1-11(12-4-3-5-12)19-14-7-6-13(10-15(14)21(23)24)16(22)17-18-8-9-20(17)2/h6-12,19H,3-5H2,1-2H3
InChIKeyZLLSIIUUZRBXLU-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.16
Rot. Bonds6

About [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133417899) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133417899
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCC(Nc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-])C1CCC1
InChIInChI=1S/C17H20N4O3/c1-11(12-4-3-5-12)19-14-7-6-13(10-15(14)21(23)24)16(22)17-18-8-9-20(17)2/h6-12,19H,3-5H2,1-2H3
InChIKeyZLLSIIUUZRBXLU-UHFFFAOYSA-N
XLogP3.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133338068
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
[4-[(1-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657
(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
CID 75450406
[4-[4-(2-hydroxyethoxy)anilino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133310922
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133417899) is [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is CC(Nc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-])C1CCC1.
What is the InChIKey of [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is ZLLSIIUUZRBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(12-4-3-5-12)19-14-7-6-13(10-15(14)21(23)24)16(22)17-18-8-9-20(17)2/h6-12,19H,3-5H2,1-2H3.
What are the key properties of [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133417899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).