2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile

C25H30N4O4 — CID 54298422

IUPAC2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCCN(C(C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C25H30N4O4/c1-30-22-8-6-18(14-24(22)32-3)20(16-26)28-10-5-11-29(13-12-28)21(17-27)19-7-9-23(31-2)25(15-19)33-4/h6-9,14-15,20-21H,5,10-13H2,1-4H3
InChIKeySCKSJKZPLOQVRQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile

2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile (PubChem CID 54298422) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
PubChem CID54298422
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCCN(C(C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C25H30N4O4/c1-30-22-8-6-18(14-24(22)32-3)20(16-26)28-10-5-11-29(13-12-28)21(17-27)19-7-9-23(31-2)25(15-19)33-4/h6-9,14-15,20-21H,5,10-13H2,1-4H3
InChIKeySCKSJKZPLOQVRQ-UHFFFAOYSA-N
XLogP3.56
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile with MolForge

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Related Compounds

(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
CID 112540127
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879
(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 723236

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile (CID 54298422) is 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCCN(C(C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC.
What is the InChIKey of 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is SCKSJKZPLOQVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-30-22-8-6-18(14-24(22)32-3)20(16-26)28-10-5-11-29(13-12-28)21(17-27)19-7-9-23(31-2)25(15-19)33-4/h6-9,14-15,20-21H,5,10-13H2,1-4H3.
What are the key properties of 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 450.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 54298422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).