4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide

C21H28N2O2 — CID 90550004

IUPAC4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O2/c1-23(2)21(25)19-13-10-18(11-14-19)9-6-16-22-20(24)15-12-17-7-4-3-5-8-17/h10-11,13-14,17H,3-5,7-8,12,15-16H2,1-2H3,(H,22,24)
InChIKeyAIGITTIUNFJXES-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.22
Rot. Bonds5

About 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90550004) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90550004
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O2/c1-23(2)21(25)19-13-10-18(11-14-19)9-6-16-22-20(24)15-12-17-7-4-3-5-8-17/h10-11,13-14,17H,3-5,7-8,12,15-16H2,1-2H3,(H,22,24)
InChIKeyAIGITTIUNFJXES-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide 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

3-cyclopentyl-N-(3-phenylprop-2-ynyl)propanamide
CID 56807333
N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-cyclopentylpropanamide
CID 90551532
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554889
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
3-cyclopentyl-N-prop-2-ynylpropanamide
CID 60646217
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90549934
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553574

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide (CID 90550004) is 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C#CCNC(=O)CCC2CCCCC2)cc1.
What is the InChIKey of 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is AIGITTIUNFJXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-23(2)21(25)19-13-10-18(11-14-19)9-6-16-22-20(24)15-12-17-7-4-3-5-8-17/h10-11,13-14,17H,3-5,7-8,12,15-16H2,1-2H3,(H,22,24).
What are the key properties of 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 340.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90550004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).