1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one

C25H32N2O4 — CID 108544081

IUPAC1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)C(C)Oc2ccccc2C(C)C)CC1
InChIInChI=1S/C25H32N2O4/c1-18(2)20-10-5-8-13-23(20)31-19(3)24(28)26-14-9-15-27(17-16-26)25(29)21-11-6-7-12-22(21)30-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3
InChIKeyIHFPBKCKZKUAKW-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one

1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (PubChem CID 108544081) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
PubChem CID108544081
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)C(C)Oc2ccccc2C(C)C)CC1
InChIInChI=1S/C25H32N2O4/c1-18(2)20-10-5-8-13-23(20)31-19(3)24(28)26-14-9-15-27(17-16-26)25(29)21-11-6-7-12-22(21)30-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3
InChIKeyIHFPBKCKZKUAKW-UHFFFAOYSA-N
XLogP3.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
2-(2-propan-2-ylphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546585
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-(2-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108535794
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
2,2-dichloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 108567688
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108535764
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (CID 108544081) is 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is COc1ccccc1C(=O)N1CCCN(C(=O)C(C)Oc2ccccc2C(C)C)CC1.
What is the InChIKey of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is IHFPBKCKZKUAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18(2)20-10-5-8-13-23(20)31-19(3)24(28)26-14-9-15-27(17-16-26)25(29)21-11-6-7-12-22(21)30-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3.
What are the key properties of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108544081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).