[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C18H22N4O4 — CID 133307003

IUPAC[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(NCC(O)C2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4/c1-21-9-8-19-18(21)17(24)13-6-7-14(15(10-13)22(25)26)20-11-16(23)12-4-2-3-5-12/h6-10,12,16,20,23H,2-5,11H2,1H3
InChIKeyBWCXBOXPUUNOBF-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.52
Rot. Bonds7

About [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133307003) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133307003
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(NCC(O)C2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4/c1-21-9-8-19-18(21)17(24)13-6-7-14(15(10-13)22(25)26)20-11-16(23)12-4-2-3-5-12/h6-10,12,16,20,23H,2-5,11H2,1H3
InChIKeyBWCXBOXPUUNOBF-UHFFFAOYSA-N
XLogP2.52
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
(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-[(1-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133338068
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133307003) is [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)c1ccc(NCC(O)C2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is BWCXBOXPUUNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-21-9-8-19-18(21)17(24)13-6-7-14(15(10-13)22(25)26)20-11-16(23)12-4-2-3-5-12/h6-10,12,16,20,23H,2-5,11H2,1H3.
What are the key properties of [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 358.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133307003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).