1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone

C18H21N3O — CID 91781163

IUPAC1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C18H21N3O/c22-18(15-16-7-9-19-10-8-16)21-12-4-11-20(13-14-21)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2
InChIKeyHERSSJDEOHRSNL-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.36
Rot. Bonds3

About 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone

1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone (PubChem CID 91781163) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
PubChem CID91781163
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C18H21N3O/c22-18(15-16-7-9-19-10-8-16)21-12-4-11-20(13-14-21)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2
InChIKeyHERSSJDEOHRSNL-UHFFFAOYSA-N
XLogP2.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
4-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxylic acid
CID 166289673
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 91765635
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 87030114
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
1-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenyl]pyrrolidin-2-one
CID 9255742

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone?
The IUPAC name of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone (CID 91781163) is 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone?
The canonical SMILES for 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone?
The InChIKey is HERSSJDEOHRSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c22-18(15-16-7-9-19-10-8-16)21-12-4-11-20(13-14-21)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2.
What are the key properties of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone?
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone has a molecular weight of 295.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 91781163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).