2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile

C16H23N3O — CID 61005584

IUPAC2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccccc1CC(C)(C#N)N1CCCNCC1
InChIInChI=1S/C16H23N3O/c1-16(13-17,19-10-5-8-18-9-11-19)12-14-6-3-4-7-15(14)20-2/h3-4,6-7,18H,5,8-12H2,1-2H3
InChIKeyWEYPTYDSAJJWNO-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.82
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile

2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 61005584) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile
PubChem CID61005584
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccccc1CC(C)(C#N)N1CCCNCC1
InChIInChI=1S/C16H23N3O/c1-16(13-17,19-10-5-8-18-9-11-19)12-14-6-3-4-7-15(14)20-2/h3-4,6-7,18H,5,8-12H2,1-2H3
InChIKeyWEYPTYDSAJJWNO-UHFFFAOYSA-N
XLogP1.82
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 84751999
3-(2-methoxyphenyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 60996901
1-(2-methoxyphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599315
2-(azepan-1-yl)-3-(2-fluorophenyl)-2-methylpropanenitrile
CID 84751667
2-[(2-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65376186
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
1-[2-(2-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 52983547
2-methyl-2-piperazin-1-yl-3-(4-propan-2-ylphenyl)propanenitrile
CID 84751985
2-fluoro-2-hydroxy-3-(2-methoxyphenyl)propanenitrile
CID 174958896
3-(2-fluorophenyl)-2-methyl-2-(4-methylpiperazin-1-yl)propanenitrile
CID 82090543
2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 58780378
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile (CID 61005584) is 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile is COc1ccccc1CC(C)(C#N)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is WEYPTYDSAJJWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(13-17,19-10-5-8-18-9-11-19)12-14-6-3-4-7-15(14)20-2/h3-4,6-7,18H,5,8-12H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile?
2-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 273.38 g/mol, XLogP of 1.82, 4 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)-3-(2-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 61005584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).