3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one

C22H34N2O3 — CID 110809560

IUPAC3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)Oc1ccc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H34N2O3/c1-17(2)27-19-9-7-18(8-10-19)15-20(25)23-11-6-12-24(14-13-23)21(26)16-22(3,4)5/h7-10,17H,6,11-16H2,1-5H3
InChIKeyWTHQMUAXAQIULA-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.51
Rot. Bonds5

About 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110809560) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110809560
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)Oc1ccc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H34N2O3/c1-17(2)27-19-9-7-18(8-10-19)15-20(25)23-11-6-12-24(14-13-23)21(26)16-22(3,4)5/h7-10,17H,6,11-16H2,1-5H3
InChIKeyWTHQMUAXAQIULA-UHFFFAOYSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
CID 110809986
N-propan-2-yl-4-[2-(4-propan-2-yloxyphenyl)acetyl]piperazine-1-carboxamide
CID 110813014
1-[2-(4-propan-2-yloxyphenyl)acetyl]piperidin-4-one
CID 98019320
N-cyclopentyl-4-[2-(4-propan-2-yloxyphenyl)acetyl]piperazine-1-carboxamide
CID 110813016
2-(4-fluorophenyl)-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077726
2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611377
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809566
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544454
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one (CID 110809560) is 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one is CC(C)Oc1ccc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is WTHQMUAXAQIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-17(2)27-19-9-7-18(8-10-19)15-20(25)23-11-6-12-24(14-13-23)21(26)16-22(3,4)5/h7-10,17H,6,11-16H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 374.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110809560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).