1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one

C16H23N3O2 — CID 102892326

IUPAC1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one
SMILESCCCNc1ccc(C(=O)N2CCCN(C)C(=O)C2)cc1
InChIInChI=1S/C16H23N3O2/c1-3-9-17-14-7-5-13(6-8-14)16(21)19-11-4-10-18(2)15(20)12-19/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyBJVKINGOYAGONH-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.81
Rot. Bonds4

About 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one

1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one (PubChem CID 102892326) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one
PubChem CID102892326
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one
SMILESCCCNc1ccc(C(=O)N2CCCN(C)C(=O)C2)cc1
InChIInChI=1S/C16H23N3O2/c1-3-9-17-14-7-5-13(6-8-14)16(21)19-11-4-10-18(2)15(20)12-19/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyBJVKINGOYAGONH-UHFFFAOYSA-N
XLogP1.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(ethylamino)benzoyl]-1-methyl-1,4-diazepan-2-one
CID 102892418
(4-methylazepan-1-yl)-[4-(propylamino)phenyl]methanone
CID 63626184
[4-(propylamino)phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114540449
(3-methylpyrrolidin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62179564
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
(3,4-dimethylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 63605486
[4-(propylamino)phenyl]-(4-propylpiperidin-1-yl)methanone
CID 62205102
(4-cyclopropylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62178193
1-methyl-4-[2-methyl-4-(methylamino)benzoyl]-1,4-diazepan-2-one
CID 102892314
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102978212
4-(4-hydrazinyl-2-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102892693
(2,6-dimethylmorpholin-4-yl)-[4-(propylamino)phenyl]methanone
CID 62170653

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one (CID 102892326) is 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one is CCCNc1ccc(C(=O)N2CCCN(C)C(=O)C2)cc1.
What is the InChIKey of 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one?
The InChIKey is BJVKINGOYAGONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-9-17-14-7-5-13(6-8-14)16(21)19-11-4-10-18(2)15(20)12-19/h5-8,17H,3-4,9-12H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one?
1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 102892326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).