1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile

C25H32N2O4 — CID 10432481

IUPAC1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile
SMILESCOc1ccc(CCNC2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-28-21-7-5-18(15-23(21)30-3)11-14-27-20-9-12-25(17-26,13-10-20)19-6-8-22(29-2)24(16-19)31-4/h5-8,15-16,20,27H,9-14H2,1-4H3
InChIKeyRDCSXJIJVHEDDE-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.26
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile

1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile (PubChem CID 10432481) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile
PubChem CID10432481
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile
SMILESCOc1ccc(CCNC2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-28-21-7-5-18(15-23(21)30-3)11-14-27-20-9-12-25(17-26,13-10-20)19-6-8-22(29-2)24(16-19)31-4/h5-8,15-16,20,27H,9-14H2,1-4H3
InChIKeyRDCSXJIJVHEDDE-UHFFFAOYSA-N
XLogP4.26
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile (CID 10432481) is 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile is COc1ccc(CCNC2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile?
The InChIKey is RDCSXJIJVHEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-28-21-7-5-18(15-23(21)30-3)11-14-27-20-9-12-25(17-26,13-10-20)19-6-8-22(29-2)24(16-19)31-4/h5-8,15-16,20,27H,9-14H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile?
1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile has a molecular weight of 424.54 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[2-(3,4-dimethoxyphenyl)ethylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 10432481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).