1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone

C19H28N3O4+ — CID 9183819

IUPAC1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC2([NH+]3CCOCC3)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O4/c1-15(23)16-5-6-17(18(13-16)22(24)25)20-14-19(7-3-2-4-8-19)21-9-11-26-12-10-21/h5-6,13,20H,2-4,7-12,14H2,1H3/p+1
InChIKeyJZEJVGRCLDOAOH-UHFFFAOYSA-O
MW362.45 g/mol
LogP1.83
Rot. Bonds6

About 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone

1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone (PubChem CID 9183819) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone
PubChem CID9183819
Molecular FormulaC19H28N3O4+
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC2([NH+]3CCOCC3)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O4/c1-15(23)16-5-6-17(18(13-16)22(24)25)20-14-19(7-3-2-4-8-19)21-9-11-26-12-10-21/h5-6,13,20H,2-4,7-12,14H2,1H3/p+1
InChIKeyJZEJVGRCLDOAOH-UHFFFAOYSA-O
XLogP1.83
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
CID 133274691
1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 97019129
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-N-methyl-3-nitrobenzamide
CID 133491719
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone (CID 9183819) is 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCC2([NH+]3CCOCC3)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone?
The InChIKey is JZEJVGRCLDOAOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O4/c1-15(23)16-5-6-17(18(13-16)22(24)25)20-14-19(7-3-2-4-8-19)21-9-11-26-12-10-21/h5-6,13,20H,2-4,7-12,14H2,1H3/p+1.
What are the key properties of 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone?
1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone has a molecular weight of 362.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9183819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).