2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C19H21N3O2 — CID 110808251

IUPAC2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C19H21N3O2/c23-18(15-16-7-2-1-3-8-16)21-11-6-12-22(14-13-21)19(24)17-9-4-5-10-20-17/h1-5,7-10H,6,11-15H2
InChIKeyPXNCSFDDBLNCEK-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.00
Rot. Bonds3

About 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110808251) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110808251
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C19H21N3O2/c23-18(15-16-7-2-1-3-8-16)21-11-6-12-22(14-13-21)19(24)17-9-4-5-10-20-17/h1-5,7-10H,6,11-15H2
InChIKeyPXNCSFDDBLNCEK-UHFFFAOYSA-N
XLogP2.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-(2-methoxyphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 38785944
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 63394596
1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110809228
2-phenyl-1-[4-(pyridazine-4-carbonyl)piperazin-1-yl]ethanone
CID 136517874
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110808251) is 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccccc1)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PXNCSFDDBLNCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18(15-16-7-2-1-3-8-16)21-11-6-12-22(14-13-21)19(24)17-9-4-5-10-20-17/h1-5,7-10H,6,11-15H2.
What are the key properties of 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 323.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110808251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).