4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide

C34H38N2O — CID 25139180

IUPAC4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C34H38N2O/c1-2-26-36(33-23-17-29(18-24-33)16-15-28-11-5-3-6-12-28)27-10-9-25-35-34(37)32-21-19-31(20-22-32)30-13-7-4-8-14-30/h3-8,11-14,17,19-22,33H,2,9-10,18,23-27H2,1H3,(H,35,37)
InChIKeyYDCWHOYYMICCQD-UHFFFAOYSA-N
MW490.69 g/mol
LogP7.11
Rot. Bonds10

About 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide

4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide (PubChem CID 25139180) has the molecular formula C34H38N2O and a molecular weight of 490.69 g/mol. Its IUPAC name is 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide
PubChem CID25139180
Molecular FormulaC34H38N2O
Molecular Weight490.69 g/mol
Exact Mass490.30
IUPAC Name4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C34H38N2O/c1-2-26-36(33-23-17-29(18-24-33)16-15-28-11-5-3-6-12-28)27-10-9-25-35-34(37)32-21-19-31(20-22-32)30-13-7-4-8-14-30/h3-8,11-14,17,19-22,33H,2,9-10,18,23-27H2,1H3,(H,35,37)
InChIKeyYDCWHOYYMICCQD-UHFFFAOYSA-N
XLogP7.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide?
The IUPAC name of 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide (CID 25139180) is 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide?
The canonical SMILES for 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide is CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1.
What is the InChIKey of 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide?
The InChIKey is YDCWHOYYMICCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O/c1-2-26-36(33-23-17-29(18-24-33)16-15-28-11-5-3-6-12-28)27-10-9-25-35-34(37)32-21-19-31(20-22-32)30-13-7-4-8-14-30/h3-8,11-14,17,19-22,33H,2,9-10,18,23-27H2,1H3,(H,35,37).
What are the key properties of 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide?
4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide has a molecular weight of 490.69 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-[[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-propylamino]butyl]benzamide is sourced from PubChem (CID 25139180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).