2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone

C21H32N2O — CID 69439830

IUPAC2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone
SMILESCC1(C(=O)CNc2ccccc2NC2CCCCC2)CCCCC1
InChIInChI=1S/C21H32N2O/c1-21(14-8-3-9-15-21)20(24)16-22-18-12-6-7-13-19(18)23-17-10-4-2-5-11-17/h6-7,12-13,17,22-23H,2-5,8-11,14-16H2,1H3
InChIKeyMQLZGDBRBVWBPJ-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.38
Rot. Bonds6

About 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone

2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone (PubChem CID 69439830) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone
PubChem CID69439830
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone
SMILESCC1(C(=O)CNc2ccccc2NC2CCCCC2)CCCCC1
InChIInChI=1S/C21H32N2O/c1-21(14-8-3-9-15-21)20(24)16-22-18-12-6-7-13-19(18)23-17-10-4-2-5-11-17/h6-7,12-13,17,22-23H,2-5,8-11,14-16H2,1H3
InChIKeyMQLZGDBRBVWBPJ-UHFFFAOYSA-N
XLogP5.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
6,9-Diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 625825
11-(2-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2856630
(2R)-2-[(S)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948245
11-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2887079
9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2887061
11-(3,4-difluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882022
3,9,9-trimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2883854
1-[(N-acetylglycyl)(phenyl)amino]-N-cyclohexylcyclohexanecarboxamide
CID 3240869
2-anilino-N-(4-methylphenyl)-2-phenylacetamide
CID 4877915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone?
The IUPAC name of 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone (CID 69439830) is 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone?
The canonical SMILES for 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone is CC1(C(=O)CNc2ccccc2NC2CCCCC2)CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone?
The InChIKey is MQLZGDBRBVWBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-21(14-8-3-9-15-21)20(24)16-22-18-12-6-7-13-19(18)23-17-10-4-2-5-11-17/h6-7,12-13,17,22-23H,2-5,8-11,14-16H2,1H3.
What are the key properties of 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone?
2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone has a molecular weight of 328.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylamino)anilino]-1-(1-methylcyclohexyl)ethanone is sourced from PubChem (CID 69439830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).