(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide

C15H24N2O — CID 89009993

IUPAC(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide
SMILESC=C/C=C\C=C\CC(=O)N(C)C[C@@H]1CNC[C@H]1C
InChIInChI=1S/C15H24N2O/c1-4-5-6-7-8-9-15(18)17(3)12-14-11-16-10-13(14)2/h4-8,13-14,16H,1,9-12H2,2-3H3/b6-5-,8-7+/t13-,14+/m1/s1
InChIKeyMHIURIDTNALTNZ-XILWQZHJSA-N
MW248.37 g/mol
LogP1.99
Rot. Bonds6

About (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide

(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide (PubChem CID 89009993) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide.

Molecular Properties

Compound Name(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide
PubChem CID89009993
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide
SMILESC=C/C=C\C=C\CC(=O)N(C)C[C@@H]1CNC[C@H]1C
InChIInChI=1S/C15H24N2O/c1-4-5-6-7-8-9-15(18)17(3)12-14-11-16-10-13(14)2/h4-8,13-14,16H,1,9-12H2,2-3H3/b6-5-,8-7+/t13-,14+/m1/s1
InChIKeyMHIURIDTNALTNZ-XILWQZHJSA-N
XLogP1.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide?
The IUPAC name of (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide (CID 89009993) is (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide.
What is the SMILES notation for (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide?
The canonical SMILES for (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide is C=C/C=C\C=C\CC(=O)N(C)C[C@@H]1CNC[C@H]1C.
What is the InChIKey of (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide?
The InChIKey is MHIURIDTNALTNZ-XILWQZHJSA-N. The full InChI is InChI=1S/C15H24N2O/c1-4-5-6-7-8-9-15(18)17(3)12-14-11-16-10-13(14)2/h4-8,13-14,16H,1,9-12H2,2-3H3/b6-5-,8-7+/t13-,14+/m1/s1.
What are the key properties of (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide?
(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide has a molecular weight of 248.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide is sourced from PubChem (CID 89009993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).