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

C21H30N2O4 — CID 113053058

IUPACN-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCN(CCC2=CCCCC2)C(C)=O)cc1OC
InChIInChI=1S/C21H30N2O4/c1-16(24)23(13-11-17-7-5-4-6-8-17)14-12-22-21(25)18-9-10-19(26-2)20(15-18)27-3/h7,9-10,15H,4-6,8,11-14H2,1-3H3,(H,22,25)
InChIKeyBYBQCTVIFZNKAK-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.17
Rot. Bonds9

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

N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide (PubChem CID 113053058) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide
PubChem CID113053058
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCN(CCC2=CCCCC2)C(C)=O)cc1OC
InChIInChI=1S/C21H30N2O4/c1-16(24)23(13-11-17-7-5-4-6-8-17)14-12-22-21(25)18-9-10-19(26-2)20(15-18)27-3/h7,9-10,15H,4-6,8,11-14H2,1-3H3,(H,22,25)
InChIKeyBYBQCTVIFZNKAK-UHFFFAOYSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.17
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]benzamide
CID 113053040
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113159656
N-[2-(cyclohexen-1-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 18108470
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113056437
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-chlorobenzamide
CID 113053069
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109166621
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 26054504
N-[2-[acetyl(cyclopropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113052128
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113053081
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxybenzamide
CID 61118160
N-[2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113056323

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide (CID 113053058) is N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCN(CCC2=CCCCC2)C(C)=O)cc1OC.
What is the InChIKey of N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is BYBQCTVIFZNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-16(24)23(13-11-17-7-5-4-6-8-17)14-12-22-21(25)18-9-10-19(26-2)20(15-18)27-3/h7,9-10,15H,4-6,8,11-14H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide?
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 374.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 113053058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).