[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C18H21N3O — CID 70731187

IUPAC[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccccc1N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C18H21N3O/c1-15-6-2-3-8-17(15)20-10-5-11-21(13-12-20)18(22)16-7-4-9-19-14-16/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyQIMNSSUWBOUQQR-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.74
Rot. Bonds2

About [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 70731187) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID70731187
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccccc1N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C18H21N3O/c1-15-6-2-3-8-17(15)20-10-5-11-21(13-12-20)18(22)16-7-4-9-19-14-16/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyQIMNSSUWBOUQQR-UHFFFAOYSA-N
XLogP2.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 18147919
[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 110756069
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
[3-(5-hydroxy-2-pyridinyl)phenyl]-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
CID 122571578
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138809682
[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 91887685
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 70731187) is [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is Cc1ccccc1N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is QIMNSSUWBOUQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-15-6-2-3-8-17(15)20-10-5-11-21(13-12-20)18(22)16-7-4-9-19-14-16/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 295.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 70731187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).