2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H23N3O3 — CID 110809812

IUPAC2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)c3ccccn3)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-16-6-4-7-17(14-16)26-15-19(24)22-10-5-11-23(13-12-22)20(25)18-8-2-3-9-21-18/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyHEHOBSACEZAFRP-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.14
Rot. Bonds4

About 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110809812) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110809812
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)c3ccccn3)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-16-6-4-7-17(14-16)26-15-19(24)22-10-5-11-23(13-12-22)20(25)18-8-2-3-9-21-18/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyHEHOBSACEZAFRP-UHFFFAOYSA-N
XLogP2.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone 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

1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
3-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804402
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 2881898
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328
2-(3-methylphenoxy)-1-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058835
1-[4-(6-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 134704357

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110809812) is 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCCN(C(=O)c3ccccn3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HEHOBSACEZAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-16-6-4-7-17(14-16)26-15-19(24)22-10-5-11-23(13-12-22)20(25)18-8-2-3-9-21-18/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110809812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).