1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone

C19H24N4O — CID 119418185

IUPAC1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
SMILESO=C(CN(Cc1cccnc1)c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H24N4O/c24-19(22-12-5-10-20-11-13-22)16-23(18-7-2-1-3-8-18)15-17-6-4-9-21-14-17/h1-4,6-9,14,20H,5,10-13,15-16H2
InChIKeyXJBVXKSIEPRRNZ-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.91
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone

1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone (PubChem CID 119418185) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
PubChem CID119418185
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
SMILESO=C(CN(Cc1cccnc1)c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H24N4O/c24-19(22-12-5-10-20-11-13-22)16-23(18-7-2-1-3-8-18)15-17-6-4-9-21-14-17/h1-4,6-9,14,20H,5,10-13,15-16H2
InChIKeyXJBVXKSIEPRRNZ-UHFFFAOYSA-N
XLogP1.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylpyrrolidin-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 86971794
1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354787
(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
CID 122116407
1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride
CID 119469325
tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate
CID 86971786
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 119414940
1-(4-acetylpiperazin-1-yl)-2-(N-benzylanilino)ethanone
CID 108996199
1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
CID 82086571
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113151644
2-(dibenzylamino)-1-piperazin-1-ylethanone
CID 67567053
N-(1-ethylpyrazol-4-yl)-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-4-carboxamide
CID 86972569
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone (CID 119418185) is 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone is O=C(CN(Cc1cccnc1)c1ccccc1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone?
The InChIKey is XJBVXKSIEPRRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c24-19(22-12-5-10-20-11-13-22)16-23(18-7-2-1-3-8-18)15-17-6-4-9-21-14-17/h1-4,6-9,14,20H,5,10-13,15-16H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone?
1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone has a molecular weight of 324.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone is sourced from PubChem (CID 119418185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).