2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile

C13H17N3O — CID 81297511

IUPAC2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CCCNCC2)c1
InChIInChI=1S/C13H17N3O/c1-17-12-4-3-11(10-14)13(9-12)16-7-2-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3
InChIKeyJAJAWRUGGBMNHZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.37
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile

2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile (PubChem CID 81297511) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
PubChem CID81297511
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CCCNCC2)c1
InChIInChI=1S/C13H17N3O/c1-17-12-4-3-11(10-14)13(9-12)16-7-2-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3
InChIKeyJAJAWRUGGBMNHZ-UHFFFAOYSA-N
XLogP1.37
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile
CID 81304018
1-(2-chloro-5-methoxyphenyl)piperazine
CID 18663028
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
3-methoxy-5-piperazin-1-ylbenzonitrile
CID 139600905
2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
CID 81306288
5-methoxy-3-methyl-2-piperazin-1-ylbenzonitrile
CID 68693492
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
CID 81305851
1-[2-(cyclobutylmethoxy)-5-methoxyphenyl]piperazine
CID 104707194
4-methoxy-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzonitrile
CID 81297131
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile (CID 81297511) is 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CCCNCC2)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile?
The InChIKey is JAJAWRUGGBMNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-12-4-3-11(10-14)13(9-12)16-7-2-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile?
2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.37, 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)-4-methoxybenzonitrile is sourced from PubChem (CID 81297511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).