1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one

C24H30N2O3 — CID 55563796

IUPAC1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3C)CC2)c1
InChIInChI=1S/C24H30N2O3/c1-19-8-5-10-21(18-19)24(28)26-14-7-13-25(15-16-26)23(27)12-6-17-29-22-11-4-3-9-20(22)2/h3-5,8-11,18H,6-7,12-17H2,1-2H3
InChIKeyDRQMYPNUZSZBNR-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 55563796) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID55563796
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3C)CC2)c1
InChIInChI=1S/C24H30N2O3/c1-19-8-5-10-21(18-19)24(28)26-14-7-13-25(15-16-26)23(27)12-6-17-29-22-11-4-3-9-20(22)2/h3-5,8-11,18H,6-7,12-17H2,1-2H3
InChIKeyDRQMYPNUZSZBNR-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
5-(2,5-dimethylphenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 52859774
4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4739974
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 55563796) is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3C)CC2)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is DRQMYPNUZSZBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-19-8-5-10-21(18-19)24(28)26-14-7-13-25(15-16-26)23(27)12-6-17-29-22-11-4-3-9-20(22)2/h3-5,8-11,18H,6-7,12-17H2,1-2H3.
What are the key properties of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.84, 6 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]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 55563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).