2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile

C12H16N4 — CID 136531044

IUPAC2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
SMILESN#CCN1CCCN(c2ccccn2)CC1
InChIInChI=1S/C12H16N4/c13-5-9-15-7-3-8-16(11-10-15)12-4-1-2-6-14-12/h1-2,4,6H,3,7-11H2
InChIKeyPLPYNSTWBHZWPK-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.12
Rot. Bonds2

About 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile

2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile (PubChem CID 136531044) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
PubChem CID136531044
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
SMILESN#CCN1CCCN(c2ccccn2)CC1
InChIInChI=1S/C12H16N4/c13-5-9-15-7-3-8-16(11-10-15)12-4-1-2-6-14-12/h1-2,4,6H,3,7-11H2
InChIKeyPLPYNSTWBHZWPK-UHFFFAOYSA-N
XLogP1.12
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
1-(1H-imidazol-2-ylmethyl)-4-pyridin-2-yl-1,4-diazepane
CID 95811332
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
CID 75506679
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 175765241
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
CID 94280400
2,2-dimethyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentanenitrile
CID 65257131
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
CID 142175555

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile?
The IUPAC name of 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile (CID 136531044) is 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile?
The canonical SMILES for 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile is N#CCN1CCCN(c2ccccn2)CC1.
What is the InChIKey of 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile?
The InChIKey is PLPYNSTWBHZWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c13-5-9-15-7-3-8-16(11-10-15)12-4-1-2-6-14-12/h1-2,4,6H,3,7-11H2.
What are the key properties of 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile?
2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile has a molecular weight of 216.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile is sourced from PubChem (CID 136531044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).