3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

C24H36N2O3 — CID 108545443

IUPAC3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)CCC3CCCCC3)CC2)c(C)c1
InChIInChI=1S/C24H36N2O3/c1-19-9-11-22(20(2)17-19)29-18-24(28)26-14-6-13-25(15-16-26)23(27)12-10-21-7-4-3-5-8-21/h9,11,17,21H,3-8,10,12-16,18H2,1-2H3
InChIKeyUBJYVCZWJNULNT-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.10
Rot. Bonds6

About 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108545443) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID108545443
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)CCC3CCCCC3)CC2)c(C)c1
InChIInChI=1S/C24H36N2O3/c1-19-9-11-22(20(2)17-19)29-18-24(28)26-14-6-13-25(15-16-26)23(27)12-10-21-7-4-3-5-8-21/h9,11,17,21H,3-8,10,12-16,18H2,1-2H3
InChIKeyUBJYVCZWJNULNT-UHFFFAOYSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533
3-cyclohexyl-N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108539833
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568061
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
CID 51969349
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 108545443) is 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(OCC(=O)N2CCCN(C(=O)CCC3CCCCC3)CC2)c(C)c1.
What is the InChIKey of 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is UBJYVCZWJNULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-19-9-11-22(20(2)17-19)29-18-24(28)26-14-6-13-25(15-16-26)23(27)12-10-21-7-4-3-5-8-21/h9,11,17,21H,3-8,10,12-16,18H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 400.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108545443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).