1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone

C18H23N3O — CID 119415901

IUPAC1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone
SMILESCc1nc2ccccc2c(C)c1CC(=O)N1CCCNCC1
InChIInChI=1S/C18H23N3O/c1-13-15-6-3-4-7-17(15)20-14(2)16(13)12-18(22)21-10-5-8-19-9-11-21/h3-4,6-7,19H,5,8-12H2,1-2H3
InChIKeyJZHIKOIHCDYNGJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.22
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone (PubChem CID 119415901) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone
PubChem CID119415901
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone
SMILESCc1nc2ccccc2c(C)c1CC(=O)N1CCCNCC1
InChIInChI=1S/C18H23N3O/c1-13-15-6-3-4-7-17(15)20-14(2)16(13)12-18(22)21-10-5-8-19-9-11-21/h3-4,6-7,19H,5,8-12H2,1-2H3
InChIKeyJZHIKOIHCDYNGJ-UHFFFAOYSA-N
XLogP2.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156766
2-(2,4-dimethylquinolin-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 8850901
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone;dihydrochloride
CID 119594325
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
CID 112762995
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 95581661
1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110834074
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107147061
4-[2-(2,4-dimethylquinolin-3-yl)acetyl]morpholine-3-carboxylic acid
CID 126772920
N,N-dimethyl-4-[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]piperazine-1-carboxamide
CID 86981009
2-(2H-indazol-3-yl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402326

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone (CID 119415901) is 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone is Cc1nc2ccccc2c(C)c1CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone?
The InChIKey is JZHIKOIHCDYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-15-6-3-4-7-17(15)20-14(2)16(13)12-18(22)21-10-5-8-19-9-11-21/h3-4,6-7,19H,5,8-12H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone has a molecular weight of 297.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone is sourced from PubChem (CID 119415901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).