[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C19H22N4O4 — CID 133364657

IUPAC[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(NC2CCCC3OCCC23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c1-22-9-8-20-19(22)18(24)12-5-6-15(16(11-12)23(25)26)21-14-3-2-4-17-13(14)7-10-27-17/h5-6,8-9,11,13-14,17,21H,2-4,7,10H2,1H3
InChIKeyBQJBBHBYXCUMBZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.93
Rot. Bonds5

About [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133364657) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133364657
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(NC2CCCC3OCCC23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c1-22-9-8-20-19(22)18(24)12-5-6-15(16(11-12)23(25)26)21-14-3-2-4-17-13(14)7-10-27-17/h5-6,8-9,11,13-14,17,21H,2-4,7,10H2,1H3
InChIKeyBQJBBHBYXCUMBZ-UHFFFAOYSA-N
XLogP2.93
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133338068
[4-[(1-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(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
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133364657) is [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)c1ccc(NC2CCCC3OCCC23)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is BQJBBHBYXCUMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-22-9-8-20-19(22)18(24)12-5-6-15(16(11-12)23(25)26)21-14-3-2-4-17-13(14)7-10-27-17/h5-6,8-9,11,13-14,17,21H,2-4,7,10H2,1H3.
What are the key properties of [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 370.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133364657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).