2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile

C17H25N3O2 — CID 126815230

IUPAC2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCCN1CCCN(CC(O)COc2ccccc2C#N)CC1
InChIInChI=1S/C17H25N3O2/c1-2-19-8-5-9-20(11-10-19)13-16(21)14-22-17-7-4-3-6-15(17)12-18/h3-4,6-7,16,21H,2,5,8-11,13-14H2,1H3
InChIKeyRZHRWHALVVMMAU-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.33
Rot. Bonds6

About 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile

2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 126815230) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID126815230
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCCN1CCCN(CC(O)COc2ccccc2C#N)CC1
InChIInChI=1S/C17H25N3O2/c1-2-19-8-5-9-20(11-10-19)13-16(21)14-22-17-7-4-3-6-15(17)12-18/h3-4,6-7,16,21H,2,5,8-11,13-14H2,1H3
InChIKeyRZHRWHALVVMMAU-UHFFFAOYSA-N
XLogP1.33
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 63608981
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 32601948
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111102960
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile (CID 126815230) is 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile is CCN1CCCN(CC(O)COc2ccccc2C#N)CC1.
What is the InChIKey of 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is RZHRWHALVVMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-19-8-5-9-20(11-10-19)13-16(21)14-22-17-7-4-3-6-15(17)12-18/h3-4,6-7,16,21H,2,5,8-11,13-14H2,1H3.
What are the key properties of 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile?
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 303.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 126815230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).