2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C20H26N2O4 — CID 113163204

IUPAC2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)N(CC(=O)NCCC1=CCCCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N2O4/c1-15(23)22(12-17-7-8-18-19(11-17)26-14-25-18)13-20(24)21-10-9-16-5-3-2-4-6-16/h5,7-8,11H,2-4,6,9-10,12-14H2,1H3,(H,21,24)
InChIKeyHEJJWIYCFZWQCV-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.77
Rot. Bonds7

About 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 113163204) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID113163204
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)N(CC(=O)NCCC1=CCCCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N2O4/c1-15(23)22(12-17-7-8-18-19(11-17)26-14-25-18)13-20(24)21-10-9-16-5-3-2-4-6-16/h5,7-8,11H,2-4,6,9-10,12-14H2,1H3,(H,21,24)
InChIKeyHEJJWIYCFZWQCV-UHFFFAOYSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.77
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

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 5159776
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113166855
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113159656
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 113163231
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
2-[acetyl(tert-butyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113166064

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 113163204) is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC(=O)N(CC(=O)NCCC1=CCCCC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is HEJJWIYCFZWQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15(23)22(12-17-7-8-18-19(11-17)26-14-25-18)13-20(24)21-10-9-16-5-3-2-4-6-16/h5,7-8,11H,2-4,6,9-10,12-14H2,1H3,(H,21,24).
What are the key properties of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 358.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 113163204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).