(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile

C27H36N2O4 — CID 139909928

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile
SMILESC=CC[C@@](C#N)(CCCNCCCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H36N2O4/c1-6-14-27(20-28,22-11-13-24(31-3)26(19-22)33-5)15-8-17-29-16-7-9-21-10-12-23(30-2)25(18-21)32-4/h6,10-13,18-19,29H,1,7-9,14-17H2,2-5H3/t27-/m0/s1
InChIKeyUFJYZGBPFFRWRZ-MHZLTWQESA-N
MW452.60 g/mol
LogP5.06
Rot. Bonds15

About (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile

(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile (PubChem CID 139909928) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile
PubChem CID139909928
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile
SMILESC=CC[C@@](C#N)(CCCNCCCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H36N2O4/c1-6-14-27(20-28,22-11-13-24(31-3)26(19-22)33-5)15-8-17-29-16-7-9-21-10-12-23(30-2)25(18-21)32-4/h6,10-13,18-19,29H,1,7-9,14-17H2,2-5H3/t27-/m0/s1
InChIKeyUFJYZGBPFFRWRZ-MHZLTWQESA-N
XLogP5.06
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933
(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
CID 94865428
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
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
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)propan-1-amine
CID 83461576
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
CID 152761289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile (CID 139909928) is (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile is C=CC[C@@](C#N)(CCCNCCCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile?
The InChIKey is UFJYZGBPFFRWRZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N2O4/c1-6-14-27(20-28,22-11-13-24(31-3)26(19-22)33-5)15-8-17-29-16-7-9-21-10-12-23(30-2)25(18-21)32-4/h6,10-13,18-19,29H,1,7-9,14-17H2,2-5H3/t27-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile?
(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile has a molecular weight of 452.60 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile is sourced from PubChem (CID 139909928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).