3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide

C19H27ClN2O3 — CID 108967101

IUPAC3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C(=O)N1CCCCCC1
InChIInChI=1S/C19H27ClN2O3/c1-13-11-15(16(25-4)12-14(13)20)21-17(23)19(2,3)18(24)22-9-7-5-6-8-10-22/h11-12H,5-10H2,1-4H3,(H,21,23)
InChIKeyQEXHPVCLGJLTTG-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.02
Rot. Bonds4

About 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide

3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108967101) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108967101
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C(=O)N1CCCCCC1
InChIInChI=1S/C19H27ClN2O3/c1-13-11-15(16(25-4)12-14(13)20)21-17(23)19(2,3)18(24)22-9-7-5-6-8-10-22/h11-12H,5-10H2,1-4H3,(H,21,23)
InChIKeyQEXHPVCLGJLTTG-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958901
N-(2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958853
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967518
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967055
N-(5-chloro-2-methoxy-4-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 115178540
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523071
N-(2,3-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958900
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270356
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
N-(4-chloro-2-methoxy-5-methylphenyl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289322
N-(3,5-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958898
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 108532474

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide (CID 108967101) is 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)(C)C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is QEXHPVCLGJLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-13-11-15(16(25-4)12-14(13)20)21-17(23)19(2,3)18(24)22-9-7-5-6-8-10-22/h11-12H,5-10H2,1-4H3,(H,21,23).
What are the key properties of 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 366.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108967101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).