ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate

C26H32N2O2 — CID 21394587

IUPACethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)C=CC(N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H32N2O2/c1-2-30-25(29)26(23-11-7-4-8-12-23)15-13-24(14-16-26)28-19-17-27(18-20-28)21-22-9-5-3-6-10-22/h3-13,15,24H,2,14,16-21H2,1H3
InChIKeyADSVAILZZNAKBP-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.02
Rot. Bonds6

About ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate

ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 21394587) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate
PubChem CID21394587
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)C=CC(N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H32N2O2/c1-2-30-25(29)26(23-11-7-4-8-12-23)15-13-24(14-16-26)28-19-17-27(18-20-28)21-22-9-5-3-6-10-22/h3-13,15,24H,2,14,16-21H2,1H3
InChIKeyADSVAILZZNAKBP-UHFFFAOYSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-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

Related Compounds

ethyl (1R,4R)-4-(dimethylamino)-1-phenylcyclohex-2-ene-1-carboxylate
CID 637685
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 146158159
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate (CID 21394587) is ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate is CCOC(=O)C1(c2ccccc2)C=CC(N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is ADSVAILZZNAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-2-30-25(29)26(23-11-7-4-8-12-23)15-13-24(14-16-26)28-19-17-27(18-20-28)21-22-9-5-3-6-10-22/h3-13,15,24H,2,14,16-21H2,1H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 21394587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).