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

C25H31ClN2O3 — CID 108545179

IUPAC2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H31ClN2O3/c1-18-9-10-22(21(15-18)25(2,3)4)31-17-23(29)27-11-6-12-28(14-13-27)24(30)19-7-5-8-20(26)16-19/h5,7-10,15-16H,6,11-14,17H2,1-4H3
InChIKeyDOQPUKIZCZIZAM-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.70
Rot. Bonds4

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

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108545179) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108545179
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C25H31ClN2O3/c1-18-9-10-22(21(15-18)25(2,3)4)31-17-23(29)27-11-6-12-28(14-13-27)24(30)19-7-5-8-20(26)16-19/h5,7-10,15-16H,6,11-14,17H2,1-4H3
InChIKeyDOQPUKIZCZIZAM-UHFFFAOYSA-N
XLogP4.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
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
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 171154720
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568669
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108568664
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108545179) is 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DOQPUKIZCZIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-18-9-10-22(21(15-18)25(2,3)4)31-17-23(29)27-11-6-12-28(14-13-27)24(30)19-7-5-8-20(26)16-19/h5,7-10,15-16H,6,11-14,17H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 442.99 g/mol, XLogP of 4.70, 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-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).