1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one

C15H21N3O2 — CID 63211499

IUPAC1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
SMILESCCNc1ccc(C(=O)N2CCNC(=O)CC2)cc1C
InChIInChI=1S/C15H21N3O2/c1-3-16-13-5-4-12(10-11(13)2)15(20)18-8-6-14(19)17-7-9-18/h4-5,10,16H,3,6-9H2,1-2H3,(H,17,19)
InChIKeyBQZJJYOUEJIZBE-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.39
Rot. Bonds3

About 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one

1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one (PubChem CID 63211499) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
PubChem CID63211499
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
SMILESCCNc1ccc(C(=O)N2CCNC(=O)CC2)cc1C
InChIInChI=1S/C15H21N3O2/c1-3-16-13-5-4-12(10-11(13)2)15(20)18-8-6-14(19)17-7-9-18/h4-5,10,16H,3,6-9H2,1-2H3,(H,17,19)
InChIKeyBQZJJYOUEJIZBE-UHFFFAOYSA-N
XLogP1.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
[4-(ethylamino)-3-methylphenyl]-(4-ethylpiperidin-1-yl)methanone
CID 63213953
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906
1-(3-iodobenzoyl)-1,4-diazepan-5-one
CID 60707871
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540
1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 62998473
1-[2-(ethylamino)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
CID 136516092
[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637923

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one (CID 63211499) is 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one is CCNc1ccc(C(=O)N2CCNC(=O)CC2)cc1C.
What is the InChIKey of 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one?
The InChIKey is BQZJJYOUEJIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-16-13-5-4-12(10-11(13)2)15(20)18-8-6-14(19)17-7-9-18/h4-5,10,16H,3,6-9H2,1-2H3,(H,17,19).
What are the key properties of 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one?
1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one has a molecular weight of 275.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63211499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).