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

C15H21N3O2 — CID 61006490

IUPAC2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C15H21N3O2/c1-19-12-4-5-13(15(10-12)20-2)14(11-16)18-8-3-6-17-7-9-18/h4-5,10,14,17H,3,6-9H2,1-2H3
InChIKeyWRYTXKUJNLZBAM-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.56
Rot. Bonds4

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

2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile (PubChem CID 61006490) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
PubChem CID61006490
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C15H21N3O2/c1-19-12-4-5-13(15(10-12)20-2)14(11-16)18-8-3-6-17-7-9-18/h4-5,10,14,17H,3,6-9H2,1-2H3
InChIKeyWRYTXKUJNLZBAM-UHFFFAOYSA-N
XLogP1.56
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 104816463
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(S)-cyclohexyl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 171274762
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile (CID 61006490) is 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCCNCC2)c(OC)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile?
The InChIKey is WRYTXKUJNLZBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-19-12-4-5-13(15(10-12)20-2)14(11-16)18-8-3-6-17-7-9-18/h4-5,10,14,17H,3,6-9H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile has a molecular weight of 275.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 61006490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).