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

C18H27N3O2 — CID 119710618

IUPAC4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-15-6-3-7-16(14-15)18(23)21-11-5-10-20(12-13-21)17(22)8-4-9-19-2/h3,6-7,14,19H,4-5,8-13H2,1-2H3
InChIKeyCIMSWTBIZCPPBH-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.67
Rot. Bonds5

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

4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 119710618) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID119710618
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-15-6-3-7-16(14-15)18(23)21-11-5-10-20(12-13-21)17(22)8-4-9-19-2/h3,6-7,14,19H,4-5,8-13H2,1-2H3
InChIKeyCIMSWTBIZCPPBH-UHFFFAOYSA-N
XLogP1.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 119710618) is 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is CNCCCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1.
What is the InChIKey of 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is CIMSWTBIZCPPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15-6-3-7-16(14-15)18(23)21-11-5-10-20(12-13-21)17(22)8-4-9-19-2/h3,6-7,14,19H,4-5,8-13H2,1-2H3.
What are the key properties of 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 119710618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).