N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide

C27H46N2O — CID 54541457

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
SMILESCCN1CCCC1CNC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H46N2O/c1-7-29-19-11-18-26(29)21-28-27(30)20-25(6)17-10-16-24(5)15-9-14-23(4)13-8-12-22(2)3/h12,14,16,20,26H,7-11,13,15,17-19,21H2,1-6H3,(H,28,30)
InChIKeyZDMDBWURNJXKSD-UHFFFAOYSA-N
MW414.68 g/mol
LogP6.73
Rot. Bonds13

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide (PubChem CID 54541457) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
PubChem CID54541457
Molecular FormulaC27H46N2O
Molecular Weight414.68 g/mol
Exact Mass414.36
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
SMILESCCN1CCCC1CNC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H46N2O/c1-7-29-19-11-18-26(29)21-28-27(30)20-25(6)17-10-16-24(5)15-9-14-23(4)13-8-12-22(2)3/h12,14,16,20,26H,7-11,13,15,17-19,21H2,1-6H3,(H,28,30)
InChIKeyZDMDBWURNJXKSD-UHFFFAOYSA-N
XLogP6.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.73
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 N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide (CID 54541457) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide is CCN1CCCC1CNC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
The InChIKey is ZDMDBWURNJXKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O/c1-7-29-19-11-18-26(29)21-28-27(30)20-25(6)17-10-16-24(5)15-9-14-23(4)13-8-12-22(2)3/h12,14,16,20,26H,7-11,13,15,17-19,21H2,1-6H3,(H,28,30).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide has a molecular weight of 414.68 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide is sourced from PubChem (CID 54541457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).