(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone

C21H26N2O3 — CID 121147136

IUPAC(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCCCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H26N2O3/c1-3-26-20-19(8-6-13-22-20)21(24)23-14-5-4-7-17(15-23)16-9-11-18(25-2)12-10-16/h6,8-13,17H,3-5,7,14-15H2,1-2H3
InChIKeyNDWQOLROMHROTF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.90
Rot. Bonds5

About (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone

(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 121147136) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID121147136
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCCCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H26N2O3/c1-3-26-20-19(8-6-13-22-20)21(24)23-14-5-4-7-17(15-23)16-9-11-18(25-2)12-10-16/h6,8-13,17H,3-5,7,14-15H2,1-2H3
InChIKeyNDWQOLROMHROTF-UHFFFAOYSA-N
XLogP3.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]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

(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
(2-ethoxy-3-pyridinyl)-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 125006022
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 34729954
(2-ethoxy-3-pyridinyl)-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 124949318
[(3S)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95767995
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
(4-ethoxyphenyl)-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91913913
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
(2-methoxy-3-pyridinyl)-[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 124967355

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone (CID 121147136) is (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone is CCOc1ncccc1C(=O)N1CCCCC(c2ccc(OC)cc2)C1.
What is the InChIKey of (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is NDWQOLROMHROTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-26-20-19(8-6-13-22-20)21(24)23-14-5-4-7-17(15-23)16-9-11-18(25-2)12-10-16/h6,8-13,17H,3-5,7,14-15H2,1-2H3.
What are the key properties of (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121147136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).