1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone

C16H22N2O3 — CID 43614140

IUPAC1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)C2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O3/c1-12(19)13-9-10-15(16(11-13)18(20)21)17(2)14-7-5-3-4-6-8-14/h9-11,14H,3-8H2,1-2H3
InChIKeyHTSZSOROPKJPPY-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.96
Rot. Bonds4

About 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone

1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone (PubChem CID 43614140) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
PubChem CID43614140
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)C2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O3/c1-12(19)13-9-10-15(16(11-13)18(20)21)17(2)14-7-5-3-4-6-8-14/h9-11,14H,3-8H2,1-2H3
InChIKeyHTSZSOROPKJPPY-UHFFFAOYSA-N
XLogP3.96
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylpiperidin-4-yl)-methylamino]-3-nitrophenyl]ethanone
CID 133274063
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 133315116
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone (CID 43614140) is 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)C2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is HTSZSOROPKJPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)13-9-10-15(16(11-13)18(20)21)17(2)14-7-5-3-4-6-8-14/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone?
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 43614140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).