3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

C30H52N2O3 — CID 139707958

IUPAC3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILESCCCCCCCCCCCN(CC)C(CC)C(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C30H52N2O3/c1-9-12-13-14-15-16-17-18-19-20-32(11-3)28(10-2)30(23-31,24(4)5)25-21-26(33-6)29(35-8)27(22-25)34-7/h21-22,24,28H,9-20H2,1-8H3
InChIKeyAFXVIQJSEKFEGS-UHFFFAOYSA-N
MW488.76 g/mol
LogP7.76
Rot. Bonds19

About 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile (PubChem CID 139707958) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
PubChem CID139707958
Molecular FormulaC30H52N2O3
Molecular Weight488.76 g/mol
Exact Mass488.40
IUPAC Name3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILESCCCCCCCCCCCN(CC)C(CC)C(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C30H52N2O3/c1-9-12-13-14-15-16-17-18-19-20-32(11-3)28(10-2)30(23-31,24(4)5)25-21-26(33-6)29(35-8)27(22-25)34-7/h21-22,24,28H,9-20H2,1-8H3
InChIKeyAFXVIQJSEKFEGS-UHFFFAOYSA-N
XLogP7.76
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 57.76
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 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
The IUPAC name of 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile (CID 139707958) is 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile.
What is the SMILES notation for 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
The canonical SMILES for 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile is CCCCCCCCCCCN(CC)C(CC)C(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C.
What is the InChIKey of 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
The InChIKey is AFXVIQJSEKFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O3/c1-9-12-13-14-15-16-17-18-19-20-32(11-3)28(10-2)30(23-31,24(4)5)25-21-26(33-6)29(35-8)27(22-25)34-7/h21-22,24,28H,9-20H2,1-8H3.
What are the key properties of 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile has a molecular weight of 488.76 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(undecyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 139707958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).