ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate

C19H27N3O4 — CID 21388460

IUPACethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C#N)(CC)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-5-19(14-20,15-7-8-16(24-3)17(13-15)25-4)22-11-9-21(10-12-22)18(23)26-6-2/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyJLGPOHGWCIYERP-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.61
Rot. Bonds6

About ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate

ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate (PubChem CID 21388460) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate
PubChem CID21388460
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C#N)(CC)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-5-19(14-20,15-7-8-16(24-3)17(13-15)25-4)22-11-9-21(10-12-22)18(23)26-6-2/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyJLGPOHGWCIYERP-UHFFFAOYSA-N
XLogP2.61
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-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 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate (CID 21388460) is ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C#N)(CC)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate?
The InChIKey is JLGPOHGWCIYERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-19(14-20,15-7-8-16(24-3)17(13-15)25-4)22-11-9-21(10-12-22)18(23)26-6-2/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate?
ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-cyano-1-(3,4-dimethoxyphenyl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 21388460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).