3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide

C20H27ClN2O2 — CID 113116811

IUPAC3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C)c(Cl)c1)CCC1=CCCCC1
InChIInChI=1S/C20H27ClN2O2/c1-15-8-9-18(14-19(15)21)22-20(25)11-13-23(16(2)24)12-10-17-6-4-3-5-7-17/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,22,25)
InChIKeyOVIPJZBZNOLUTA-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.72
Rot. Bonds7

About 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide

3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide (PubChem CID 113116811) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
PubChem CID113116811
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C)c(Cl)c1)CCC1=CCCCC1
InChIInChI=1S/C20H27ClN2O2/c1-15-8-9-18(14-19(15)21)22-20(25)11-13-23(16(2)24)12-10-17-6-4-3-5-7-17/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,22,25)
InChIKeyOVIPJZBZNOLUTA-UHFFFAOYSA-N
XLogP4.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide
CID 113116812
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,6-dichlorophenyl)propanamide
CID 113116856
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113118831
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,3-dichlorophenyl)propanamide
CID 113116857
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(4-chlorophenyl)acetamide
CID 113159715
3-[acetyl(cyclopentyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113116428
3-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113115435
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159748
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
CID 113116860
3-(N-acetyl-5-chloro-2-methylanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113127759
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-chlorobenzamide
CID 113053069
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3,4-dichlorophenyl)propanamide
CID 113117622

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide?
The IUPAC name of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide (CID 113116811) is 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(C)c(Cl)c1)CCC1=CCCCC1.
What is the InChIKey of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide?
The InChIKey is OVIPJZBZNOLUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-15-8-9-18(14-19(15)21)22-20(25)11-13-23(16(2)24)12-10-17-6-4-3-5-7-17/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,22,25).
What are the key properties of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide?
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide has a molecular weight of 362.90 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 113116811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).