4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide

C32H32N2O2 — CID 142821564

IUPAC4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
SMILESCCc1ccc(CCNC(=O)C2(CC3=CC=C=C=C3)CCN(C(=O)C#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H32N2O2/c1-2-26-13-15-28(16-14-26)19-22-33-31(36)32(25-29-11-7-4-8-12-29)20-23-34(24-21-32)30(35)18-17-27-9-5-3-6-10-27/h3,5-7,9-16H,2,19-25H2,1H3,(H,33,36)
InChIKeyKNWLYVWRIKWKSI-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.76
Rot. Bonds7

About 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide

4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide (PubChem CID 142821564) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
PubChem CID142821564
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
SMILESCCc1ccc(CCNC(=O)C2(CC3=CC=C=C=C3)CCN(C(=O)C#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H32N2O2/c1-2-26-13-15-28(16-14-26)19-22-33-31(36)32(25-29-11-7-4-8-12-29)20-23-34(24-21-32)30(35)18-17-27-9-5-3-6-10-27/h3,5-7,9-16H,2,19-25H2,1H3,(H,33,36)
InChIKeyKNWLYVWRIKWKSI-UHFFFAOYSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
CID 23600607
4-benzyl-N-[2-(4-ethylphenyl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
CID 23600598
4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
CID 142821719
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
4-benzyl-N-[2-(3,4-dichlorophenyl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600576
1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 59813901
4-benzyl-1-(3-phenylpropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600561
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45200060
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
CID 119548819
1-(4-acetylpiperazine-1-carbonyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108974430

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide?
The IUPAC name of 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide (CID 142821564) is 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide is CCc1ccc(CCNC(=O)C2(CC3=CC=C=C=C3)CCN(C(=O)C#Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide?
The InChIKey is KNWLYVWRIKWKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-2-26-13-15-28(16-14-26)19-22-33-31(36)32(25-29-11-7-4-8-12-29)20-23-34(24-21-32)30(35)18-17-27-9-5-3-6-10-27/h3,5-7,9-16H,2,19-25H2,1H3,(H,33,36).
What are the key properties of 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide?
4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide is sourced from PubChem (CID 142821564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).