ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate

C18H27NO2 — CID 65085501

IUPACethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCCC(CC)CC1
InChIInChI=1S/C18H27NO2/c1-3-15-9-8-13-18(14-12-15,17(20)21-4-2)19-16-10-6-5-7-11-16/h5-7,10-11,15,19H,3-4,8-9,12-14H2,1-2H3
InChIKeyIBFMNYUUDMJDQF-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.39
Rot. Bonds5

About ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate

ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate (PubChem CID 65085501) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
PubChem CID65085501
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCCC(CC)CC1
InChIInChI=1S/C18H27NO2/c1-3-15-9-8-13-18(14-12-15,17(20)21-4-2)19-16-10-6-5-7-11-16/h5-7,10-11,15,19H,3-4,8-9,12-14H2,1-2H3
InChIKeyIBFMNYUUDMJDQF-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 1-anilino-4-ethylcycloheptane-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 ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate (CID 65085501) is ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2)CCCC(CC)CC1.
What is the InChIKey of ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate?
The InChIKey is IBFMNYUUDMJDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-15-9-8-13-18(14-12-15,17(20)21-4-2)19-16-10-6-5-7-11-16/h5-7,10-11,15,19H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate?
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate is sourced from PubChem (CID 65085501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).