2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile

C13H18N4 — CID 113457123

IUPAC2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCCNCC2)cn1
InChIInChI=1S/C13H18N4/c1-11-3-4-12(10-16-11)13(9-14)17-7-2-5-15-6-8-17/h3-4,10,13,15H,2,5-8H2,1H3
InChIKeyMVNKCCWKNQBMJG-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.25
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile

2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile (PubChem CID 113457123) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
PubChem CID113457123
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCCNCC2)cn1
InChIInChI=1S/C13H18N4/c1-11-3-4-12(10-16-11)13(9-14)17-7-2-5-15-6-8-17/h3-4,10,13,15H,2,5-8H2,1H3
InChIKeyMVNKCCWKNQBMJG-UHFFFAOYSA-N
XLogP1.25
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104823105
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 79984500
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
2-(6-methyl-3-pyridinyl)-2-piperazin-1-ylacetic acid
CID 104822558
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 115959575
ethyl 2-(6-methyl-3-pyridinyl)-2-piperazin-1-ylacetate
CID 104822559
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 61006490
2-(1-phenylpyrazol-4-yl)-2-piperazin-1-ylacetonitrile
CID 43176136
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile (CID 113457123) is 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile is Cc1ccc(C(C#N)N2CCCNCC2)cn1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
The InChIKey is MVNKCCWKNQBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11-3-4-12(10-16-11)13(9-14)17-7-2-5-15-6-8-17/h3-4,10,13,15H,2,5-8H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 113457123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).