2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile

C19H22N4 — CID 133332499

IUPAC2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
SMILESCC1CCN(c2ncccc2C#N)CCN1Cc1ccccc1
InChIInChI=1S/C19H22N4/c1-16-9-11-22(19-18(14-20)8-5-10-21-19)12-13-23(16)15-17-6-3-2-4-7-17/h2-8,10,16H,9,11-13,15H2,1H3
InChIKeyRZKWHGUXWNVAOQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.05
Rot. Bonds3

About 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile

2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile (PubChem CID 133332499) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
PubChem CID133332499
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
SMILESCC1CCN(c2ncccc2C#N)CCN1Cc1ccccc1
InChIInChI=1S/C19H22N4/c1-16-9-11-22(19-18(14-20)8-5-10-21-19)12-13-23(16)15-17-6-3-2-4-7-17/h2-8,10,16H,9,11-13,15H2,1H3
InChIKeyRZKWHGUXWNVAOQ-UHFFFAOYSA-N
XLogP3.05
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile (CID 133332499) is 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile is CC1CCN(c2ncccc2C#N)CCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The InChIKey is RZKWHGUXWNVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-16-9-11-22(19-18(14-20)8-5-10-21-19)12-13-23(16)15-17-6-3-2-4-7-17/h2-8,10,16H,9,11-13,15H2,1H3.
What are the key properties of 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 133332499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).