(2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide

C22H38N2O — CID 21297990

IUPAC(2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCCN1CCCC1CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H38N2O/c1-6-24-15-9-14-21(24)17-23-22(25)16-20(5)13-8-12-19(4)11-7-10-18(2)3/h10,12,16,21H,6-9,11,13-15,17H2,1-5H3,(H,23,25)/b19-12+,20-16+
InChIKeyLHWBPEYPDPGOJS-YEFHWUCQSA-N
MW346.56 g/mol
LogP5.01
Rot. Bonds10

About (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide

(2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 21297990) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound Name(2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID21297990
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name(2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCCN1CCCC1CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H38N2O/c1-6-24-15-9-14-21(24)17-23-22(25)16-20(5)13-8-12-19(4)11-7-10-18(2)3/h10,12,16,21H,6-9,11,13-15,17H2,1-5H3,(H,23,25)/b19-12+,20-16+
InChIKeyLHWBPEYPDPGOJS-YEFHWUCQSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 21297990) is (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide is CCN1CCCC1CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is LHWBPEYPDPGOJS-YEFHWUCQSA-N. The full InChI is InChI=1S/C22H38N2O/c1-6-24-15-9-14-21(24)17-23-22(25)16-20(5)13-8-12-19(4)11-7-10-18(2)3/h10,12,16,21H,6-9,11,13-15,17H2,1-5H3,(H,23,25)/b19-12+,20-16+.
What are the key properties of (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
(2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 346.56 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 21297990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).