3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide

C21H30N2O3 — CID 113116736

IUPAC3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCN(CCC1=CCCCC1)C(C)=O
InChIInChI=1S/C21H30N2O3/c1-17(24)23(14-12-18-8-4-3-5-9-18)15-13-21(25)22-16-19-10-6-7-11-20(19)26-2/h6-8,10-11H,3-5,9,12-16H2,1-2H3,(H,22,25)
InChIKeyMDRAIBNUWDPVLI-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.44
Rot. Bonds9

About 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide

3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 113116736) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID113116736
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCN(CCC1=CCCCC1)C(C)=O
InChIInChI=1S/C21H30N2O3/c1-17(24)23(14-12-18-8-4-3-5-9-18)15-13-21(25)22-16-19-10-6-7-11-20(19)26-2/h6-8,10-11H,3-5,9,12-16H2,1-2H3,(H,22,25)
InChIKeyMDRAIBNUWDPVLI-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 108993813
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113119269
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113121361
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113121461
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113118403
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113053081
3-[acetyl(cyclopentyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113116340
3-[acetyl(2-morpholin-4-ylethyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113117675
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052430
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,6-dichlorophenyl)propanamide
CID 113116856
3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(3-methylbutyl)propanamide
CID 113121259
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113159656

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide (CID 113116736) is 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCN(CCC1=CCCCC1)C(C)=O.
What is the InChIKey of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is MDRAIBNUWDPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-17(24)23(14-12-18-8-4-3-5-9-18)15-13-21(25)22-16-19-10-6-7-11-20(19)26-2/h6-8,10-11H,3-5,9,12-16H2,1-2H3,(H,22,25).
What are the key properties of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 358.48 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 113116736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).