(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile

C28H48N2O3 — CID 177443653

IUPAC(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
SMILESCCCCCCCCCCN(C)CCC[C@](C#N)(c1ccc(OC)c(OC)c1OC)C(C)C
InChIInChI=1S/C28H48N2O3/c1-8-9-10-11-12-13-14-15-20-30(4)21-16-19-28(22-29,23(2)3)24-17-18-25(31-5)27(33-7)26(24)32-6/h17-18,23H,8-16,19-21H2,1-7H3/t28-/m1/s1
InChIKeyXRNCPJPTWJUPBD-MUUNZHRXSA-N
MW460.70 g/mol
LogP6.98
Rot. Bonds18

About (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile

(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile (PubChem CID 177443653) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
PubChem CID177443653
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC Name(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
SMILESCCCCCCCCCCN(C)CCC[C@](C#N)(c1ccc(OC)c(OC)c1OC)C(C)C
InChIInChI=1S/C28H48N2O3/c1-8-9-10-11-12-13-14-15-20-30(4)21-16-19-28(22-29,23(2)3)24-17-18-25(31-5)27(33-7)26(24)32-6/h17-18,23H,8-16,19-21H2,1-7H3/t28-/m1/s1
InChIKeyXRNCPJPTWJUPBD-MUUNZHRXSA-N
XLogP6.98
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
The IUPAC name of (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile (CID 177443653) is (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile.
What is the SMILES notation for (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
The canonical SMILES for (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile is CCCCCCCCCCN(C)CCC[C@](C#N)(c1ccc(OC)c(OC)c1OC)C(C)C.
What is the InChIKey of (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
The InChIKey is XRNCPJPTWJUPBD-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H48N2O3/c1-8-9-10-11-12-13-14-15-20-30(4)21-16-19-28(22-29,23(2)3)24-17-18-25(31-5)27(33-7)26(24)32-6/h17-18,23H,8-16,19-21H2,1-7H3/t28-/m1/s1.
What are the key properties of (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile has a molecular weight of 460.70 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 177443653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).