2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C26H34N2O3 — CID 108546454

IUPAC2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)COc3ccc(C)cc3C(C)(C)C)CC2)c1
InChIInChI=1S/C26H34N2O3/c1-19-8-6-9-21(16-19)25(30)28-13-7-12-27(14-15-28)24(29)18-31-23-11-10-20(2)17-22(23)26(3,4)5/h6,8-11,16-17H,7,12-15,18H2,1-5H3
InChIKeyMLKVCHQMQZQXOU-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.35
Rot. Bonds4

About 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108546454) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108546454
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)COc3ccc(C)cc3C(C)(C)C)CC2)c1
InChIInChI=1S/C26H34N2O3/c1-19-8-6-9-21(16-19)25(30)28-13-7-12-27(14-15-28)24(29)18-31-23-11-10-20(2)17-22(23)26(3,4)5/h6,8-11,16-17H,7,12-15,18H2,1-5H3
InChIKeyMLKVCHQMQZQXOU-UHFFFAOYSA-N
XLogP4.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-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

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545179
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535649
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568669
(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108568664
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558293
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763859

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108546454) is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1cccc(C(=O)N2CCCN(C(=O)COc3ccc(C)cc3C(C)(C)C)CC2)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MLKVCHQMQZQXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-19-8-6-9-21(16-19)25(30)28-13-7-12-27(14-15-28)24(29)18-31-23-11-10-20(2)17-22(23)26(3,4)5/h6,8-11,16-17H,7,12-15,18H2,1-5H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).