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

C19H22N4O4 — CID 133473731

IUPAC[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(NC2CCOC(C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c1-22-8-7-20-19(22)18(24)13-4-5-15(16(10-13)23(25)26)21-14-6-9-27-17(11-14)12-2-3-12/h4-5,7-8,10,12,14,17,21H,2-3,6,9,11H2,1H3
InChIKeyYNGYNULJBIWTFQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.93
Rot. Bonds6

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

[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133473731) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133473731
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(NC2CCOC(C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c1-22-8-7-20-19(22)18(24)13-4-5-15(16(10-13)23(25)26)21-14-6-9-27-17(11-14)12-2-3-12/h4-5,7-8,10,12,14,17,21H,2-3,6,9,11H2,1H3
InChIKeyYNGYNULJBIWTFQ-UHFFFAOYSA-N
XLogP2.93
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
[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-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
CID 133473641
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
(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-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133473731) is [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)c1ccc(NC2CCOC(C3CC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is YNGYNULJBIWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-22-8-7-20-19(22)18(24)13-4-5-15(16(10-13)23(25)26)21-14-6-9-27-17(11-14)12-2-3-12/h4-5,7-8,10,12,14,17,21H,2-3,6,9,11H2,1H3.
What are the key properties of [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 370.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133473731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).