3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide

C19H28N2O4 — CID 108967055

IUPAC3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C19H28N2O4/c1-19(2,18(23)21-11-7-5-6-8-12-21)17(22)20-14-9-10-15(24-3)16(13-14)25-4/h9-10,13H,5-8,11-12H2,1-4H3,(H,20,22)
InChIKeyDENLIULHOWDEFZ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.07
Rot. Bonds5

About 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide

3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108967055) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108967055
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C19H28N2O4/c1-19(2,18(23)21-11-7-5-6-8-12-21)17(22)20-14-9-10-15(24-3)16(13-14)25-4/h9-10,13H,5-8,11-12H2,1-4H3,(H,20,22)
InChIKeyDENLIULHOWDEFZ-UHFFFAOYSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
CID 108958865
N-(2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958853
3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961265
N-(4-acetamidophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969664
3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967044
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108960828
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
N-(3,5-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958898
N-(3,4-dimethoxyphenyl)-1-[1-(piperidine-1-carbonyl)cyclopropyl]cyclopropane-1-carboxamide
CID 100780625
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958892
N-(3,4-dimethoxyphenyl)-N'-(2-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969309
3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967101

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide (CID 108967055) is 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide is COc1ccc(NC(=O)C(C)(C)C(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is DENLIULHOWDEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,18(23)21-11-7-5-6-8-12-21)17(22)20-14-9-10-15(24-3)16(13-14)25-4/h9-10,13H,5-8,11-12H2,1-4H3,(H,20,22).
What are the key properties of 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 348.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108967055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).