[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone

C18H28N2O4 — CID 70705758

IUPAC[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCCC[C@H](N(C)C)C2)cc1OC
InChIInChI=1S/C18H28N2O4/c1-19(2)13-8-6-7-9-20(12-13)18(21)14-10-16(23-4)17(24-5)11-15(14)22-3/h10-11,13H,6-9,12H2,1-5H3/t13-/m0/s1
InChIKeySBPIQIYFORJUDV-ZDUSSCGKSA-N
MW336.43 g/mol
LogP2.27
Rot. Bonds5

About [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone

[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 70705758) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID70705758
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCCC[C@H](N(C)C)C2)cc1OC
InChIInChI=1S/C18H28N2O4/c1-19(2)13-8-6-7-9-20(12-13)18(21)14-10-16(23-4)17(24-5)11-15(14)22-3/h10-11,13H,6-9,12H2,1-5H3/t13-/m0/s1
InChIKeySBPIQIYFORJUDV-ZDUSSCGKSA-N
XLogP2.27
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 80658518
[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63615933
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
(4-cyclopentylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 134020580
[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 125118078
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(5-amino-2,4-dimethylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 102705708
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone
CID 126433817
(5-chloro-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63090575

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 70705758) is [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CCCC[C@H](N(C)C)C2)cc1OC.
What is the InChIKey of [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is SBPIQIYFORJUDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-19(2)13-8-6-7-9-20(12-13)18(21)14-10-16(23-4)17(24-5)11-15(14)22-3/h10-11,13H,6-9,12H2,1-5H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 336.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 70705758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).