(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile

C27H38N2O3 — CID 70440530

IUPAC(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCCOc1cccc([C@](C#N)(CCCNCCCc2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C27H38N2O3/c1-6-32-24-12-7-11-23(19-24)27(20-28,21(2)3)15-9-17-29-16-8-10-22-13-14-25(30-4)26(18-22)31-5/h7,11-14,18-19,21,29H,6,8-10,15-17H2,1-5H3/t27-/m0/s1
InChIKeyZOOGUUNBBXLDFG-MHZLTWQESA-N
MW438.61 g/mol
LogP5.52
Rot. Bonds14

About (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile

(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 70440530) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID70440530
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCCOc1cccc([C@](C#N)(CCCNCCCc2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C27H38N2O3/c1-6-32-24-12-7-11-23(19-24)27(20-28,21(2)3)15-9-17-29-16-8-10-22-13-14-25(30-4)26(18-22)31-5/h7,11-14,18-19,21,29H,6,8-10,15-17H2,1-5H3/t27-/m0/s1
InChIKeyZOOGUUNBBXLDFG-MHZLTWQESA-N
XLogP5.52
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 67861643
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70439503
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
CID 19038594
(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine
CID 170701382
5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
CID 67861543

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 70440530) is (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile is CCOc1cccc([C@](C#N)(CCCNCCCc2ccc(OC)c(OC)c2)C(C)C)c1.
What is the InChIKey of (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is ZOOGUUNBBXLDFG-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38N2O3/c1-6-32-24-12-7-11-23(19-24)27(20-28,21(2)3)15-9-17-29-16-8-10-22-13-14-25(30-4)26(18-22)31-5/h7,11-14,18-19,21,29H,6,8-10,15-17H2,1-5H3/t27-/m0/s1.
What are the key properties of (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 438.61 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70440530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).