3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile

C17H22N2O — CID 64624840

IUPAC3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
SMILESCOc1ccc(NC2(C#N)CCCC(C3CC3)C2)cc1
InChIInChI=1S/C17H22N2O/c1-20-16-8-6-15(7-9-16)19-17(12-18)10-2-3-14(11-17)13-4-5-13/h6-9,13-14,19H,2-5,10-11H2,1H3
InChIKeyKVXHZPYKWYVRNX-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.97
Rot. Bonds4

About 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile

3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile (PubChem CID 64624840) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
PubChem CID64624840
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
SMILESCOc1ccc(NC2(C#N)CCCC(C3CC3)C2)cc1
InChIInChI=1S/C17H22N2O/c1-20-16-8-6-15(7-9-16)19-17(12-18)10-2-3-14(11-17)13-4-5-13/h6-9,13-14,19H,2-5,10-11H2,1H3
InChIKeyKVXHZPYKWYVRNX-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile (CID 64624840) is 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile is COc1ccc(NC2(C#N)CCCC(C3CC3)C2)cc1.
What is the InChIKey of 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile?
The InChIKey is KVXHZPYKWYVRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-20-16-8-6-15(7-9-16)19-17(12-18)10-2-3-14(11-17)13-4-5-13/h6-9,13-14,19H,2-5,10-11H2,1H3.
What are the key properties of 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile?
3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64624840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).