(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate

C25H29NO2 — CID 13080300

IUPAC(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CCCC2)C1C(=O)OCc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C25H29NO2/c1-25(2)22(16-18-9-6-7-10-18)23(25)24(27)28-17-19-11-8-14-21(15-19)26-20-12-4-3-5-13-20/h3-5,8,11-16,22-23,26H,6-7,9-10,17H2,1-2H3
InChIKeyPPPOXWALLBQAAU-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.25
Rot. Bonds6

About (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate

(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13080300) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13080300
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CCCC2)C1C(=O)OCc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C25H29NO2/c1-25(2)22(16-18-9-6-7-10-18)23(25)24(27)28-17-19-11-8-14-21(15-19)26-20-12-4-3-5-13-20/h3-5,8,11-16,22-23,26H,6-7,9-10,17H2,1-2H3
InChIKeyPPPOXWALLBQAAU-UHFFFAOYSA-N
XLogP6.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate 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-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 13080300) is (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C2CCCC2)C1C(=O)OCc1cccc(Nc2ccccc2)c1.
What is the InChIKey of (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PPPOXWALLBQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-25(2)22(16-18-9-6-7-10-18)23(25)24(27)28-17-19-11-8-14-21(15-19)26-20-12-4-3-5-13-20/h3-5,8,11-16,22-23,26H,6-7,9-10,17H2,1-2H3.
What are the key properties of (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
(3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13080300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).