3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile

C18H18N2O — CID 64906486

IUPAC3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
SMILESCOc1ccc(NC2CC(C#N)(c3ccccc3)C2)cc1
InChIInChI=1S/C18H18N2O/c1-21-17-9-7-15(8-10-17)20-16-11-18(12-16,13-19)14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3
InChIKeyMNABOCQEUHERFI-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile

3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64906486) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID64906486
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
SMILESCOc1ccc(NC2CC(C#N)(c3ccccc3)C2)cc1
InChIInChI=1S/C18H18N2O/c1-21-17-9-7-15(8-10-17)20-16-11-18(12-16,13-19)14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3
InChIKeyMNABOCQEUHERFI-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile (CID 64906486) is 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile is COc1ccc(NC2CC(C#N)(c3ccccc3)C2)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is MNABOCQEUHERFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-21-17-9-7-15(8-10-17)20-16-11-18(12-16,13-19)14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3.
What are the key properties of 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile?
3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64906486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).