1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one

C25H32N2O3 — CID 108546579

IUPAC1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)c1
InChIInChI=1S/C25H32N2O3/c1-18(2)22-11-5-6-12-23(22)30-20(4)24(28)26-13-8-14-27(16-15-26)25(29)21-10-7-9-19(3)17-21/h5-7,9-12,17-18,20H,8,13-16H2,1-4H3
InChIKeyDCLXVMJFPNEAMW-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (PubChem CID 108546579) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
PubChem CID108546579
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)c1
InChIInChI=1S/C25H32N2O3/c1-18(2)22-11-5-6-12-23(22)30-20(4)24(28)26-13-8-14-27(16-15-26)25(29)21-10-7-9-19(3)17-21/h5-7,9-12,17-18,20H,8,13-16H2,1-4H3
InChIKeyDCLXVMJFPNEAMW-UHFFFAOYSA-N
XLogP4.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108544081
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 55829646
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 78898422
2-(2-propan-2-ylphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546585
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108535764
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939289
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
2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 166189655

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (CID 108546579) is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccccc3C(C)C)CC2)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is DCLXVMJFPNEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18(2)22-11-5-6-12-23(22)30-20(4)24(28)26-13-8-14-27(16-15-26)25(29)21-10-7-9-19(3)17-21/h5-7,9-12,17-18,20H,8,13-16H2,1-4H3.
What are the key properties of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one?
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 408.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108546579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).