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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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).