2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile

C28H40N2O2 — CID 19038594

IUPAC2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
SMILESCCCCC(CNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)c1ccccc1
InChIInChI=1S/C28H40N2O2/c1-6-7-12-24(23-13-9-8-10-14-23)20-30-18-11-17-28(21-29,22(2)3)25-15-16-26(31-4)27(19-25)32-5/h8-10,13-16,19,22,24,30H,6-7,11-12,17-18,20H2,1-5H3
InChIKeyDVKJNRXMODMUMG-UHFFFAOYSA-N
MW436.64 g/mol
LogP6.46
Rot. Bonds14

About 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile (PubChem CID 19038594) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
PubChem CID19038594
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
SMILESCCCCC(CNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)c1ccccc1
InChIInChI=1S/C28H40N2O2/c1-6-7-12-24(23-13-9-8-10-14-23)20-30-18-11-17-28(21-29,22(2)3)25-15-16-26(31-4)27(19-25)32-5/h8-10,13-16,19,22,24,30H,6-7,11-12,17-18,20H2,1-5H3
InChIKeyDVKJNRXMODMUMG-UHFFFAOYSA-N
XLogP6.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 11247962
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
CID 138402817

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile (CID 19038594) is 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile is CCCCC(CNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)c1ccccc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile?
The InChIKey is DVKJNRXMODMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-6-7-12-24(23-13-9-8-10-14-23)20-30-18-11-17-28(21-29,22(2)3)25-15-16-26(31-4)27(19-25)32-5/h8-10,13-16,19,22,24,30H,6-7,11-12,17-18,20H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile has a molecular weight of 436.64 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 19038594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).