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

C24H30N2O3 — CID 108544019

IUPAC1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3C)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-19-10-12-21(13-11-19)24(28)26-15-6-14-25(16-17-26)23(27)9-5-18-29-22-8-4-3-7-20(22)2/h3-4,7-8,10-13H,5-6,9,14-18H2,1-2H3
InChIKeyKSQYGOWIQPTUOX-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.84
Rot. Bonds6

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

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 108544019) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID108544019
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3C)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-19-10-12-21(13-11-19)24(28)26-15-6-14-25(16-17-26)23(27)9-5-18-29-22-8-4-3-7-20(22)2/h3-4,7-8,10-13H,5-6,9,14-18H2,1-2H3
InChIKeyKSQYGOWIQPTUOX-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

1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4739974
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 108544019) is 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccc(C(=O)N2CCCN(C(=O)CCCOc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is KSQYGOWIQPTUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-19-10-12-21(13-11-19)24(28)26-15-6-14-25(16-17-26)23(27)9-5-18-29-22-8-4-3-7-20(22)2/h3-4,7-8,10-13H,5-6,9,14-18H2,1-2H3.
What are the key properties of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[4-(4-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-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 108544019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).