[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

C19H27N3O5 — CID 133344068

IUPAC[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CCCCC1O
InChIInChI=1S/C19H27N3O5/c1-19(7-3-2-4-17(19)23)13-20-15-6-5-14(12-16(15)22(25)26)18(24)21-8-10-27-11-9-21/h5-6,12,17,20,23H,2-4,7-11,13H2,1H3
InChIKeyJSDWLOXVQILHOW-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.42
Rot. Bonds5

About [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133344068) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133344068
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CCCCC1O
InChIInChI=1S/C19H27N3O5/c1-19(7-3-2-4-17(19)23)13-20-15-6-5-14(12-16(15)22(25)26)18(24)21-8-10-27-11-9-21/h5-6,12,17,20,23H,2-4,7-11,13H2,1H3
InChIKeyJSDWLOXVQILHOW-UHFFFAOYSA-N
XLogP2.42
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133380310
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
morpholin-4-yl-[3-nitro-4-[(1-prop-2-enylpiperidin-4-yl)amino]phenyl]methanone
CID 133320008
4-(cyclopropylamino)-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797008
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358178
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133344068) is [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is CC1(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CCCCC1O.
What is the InChIKey of [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is JSDWLOXVQILHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-19(7-3-2-4-17(19)23)13-20-15-6-5-14(12-16(15)22(25)26)18(24)21-8-10-27-11-9-21/h5-6,12,17,20,23H,2-4,7-11,13H2,1H3.
What are the key properties of [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 377.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133344068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).