2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C22H32N2O4 — CID 113159656

IUPAC2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(CCC2=CCCCC2)C(C)=O)cc1OC
InChIInChI=1S/C22H32N2O4/c1-17(25)24(14-12-18-7-5-4-6-8-18)16-22(26)23-13-11-19-9-10-20(27-2)21(15-19)28-3/h7,9-10,15H,4-6,8,11-14,16H2,1-3H3,(H,23,26)
InChIKeyNEHFHPRRYDAWAU-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.10
Rot. Bonds10

About 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 113159656) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID113159656
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(CCC2=CCCCC2)C(C)=O)cc1OC
InChIInChI=1S/C22H32N2O4/c1-17(25)24(14-12-18-7-5-4-6-8-18)16-22(26)23-13-11-19-9-10-20(27-2)21(15-19)28-3/h7,9-10,15H,4-6,8,11-14,16H2,1-3H3,(H,23,26)
InChIKeyNEHFHPRRYDAWAU-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 113053058
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113166855
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-butylacetamide
CID 113159604
2-[acetyl(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158865
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
2-(N-acetyl-2-methoxy-5-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113174030
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113121461
2-[acetyl(cyclopropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158352
3-(N-acetyl-2-methoxy-5-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113129538
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 26054504
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 113159656) is 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN(CCC2=CCCCC2)C(C)=O)cc1OC.
What is the InChIKey of 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is NEHFHPRRYDAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-17(25)24(14-12-18-7-5-4-6-8-18)16-22(26)23-13-11-19-9-10-20(27-2)21(15-19)28-3/h7,9-10,15H,4-6,8,11-14,16H2,1-3H3,(H,23,26).
What are the key properties of 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 388.51 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 113159656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).