(3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane

C19H35NO2 — CID 142986649

IUPAC(3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane
SMILESC=C(/C=C(C)\C=C(/C)OC)C(=O)N(CCC)CCCC.CC
InChIInChI=1S/C17H29NO2.C2H6/c1-7-9-11-18(10-8-2)17(19)15(4)12-14(3)13-16(5)20-6;1-2/h12-13H,4,7-11H2,1-3,5-6H3;1-2H3/b14-12-,16-13+;
InChIKeyDKCQLWDEQFJKSA-JBGMGLODSA-N
MW309.49 g/mol
LogP5.10
Rot. Bonds9

About (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane

(3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane (PubChem CID 142986649) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane.

Molecular Properties

Compound Name(3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane
PubChem CID142986649
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name(3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane
SMILESC=C(/C=C(C)\C=C(/C)OC)C(=O)N(CCC)CCCC.CC
InChIInChI=1S/C17H29NO2.C2H6/c1-7-9-11-18(10-8-2)17(19)15(4)12-14(3)13-16(5)20-6;1-2/h12-13H,4,7-11H2,1-3,5-6H3;1-2H3/b14-12-,16-13+;
InChIKeyDKCQLWDEQFJKSA-JBGMGLODSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane?
The IUPAC name of (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane (CID 142986649) is (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane.
What is the SMILES notation for (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane?
The canonical SMILES for (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane is C=C(/C=C(C)\C=C(/C)OC)C(=O)N(CCC)CCCC.CC.
What is the InChIKey of (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane?
The InChIKey is DKCQLWDEQFJKSA-JBGMGLODSA-N. The full InChI is InChI=1S/C17H29NO2.C2H6/c1-7-9-11-18(10-8-2)17(19)15(4)12-14(3)13-16(5)20-6;1-2/h12-13H,4,7-11H2,1-3,5-6H3;1-2H3/b14-12-,16-13+;.
What are the key properties of (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane?
(3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane has a molecular weight of 309.49 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-N-butyl-6-methoxy-4-methyl-2-methylidene-N-propylhepta-3,5-dienamide;ethane is sourced from PubChem (CID 142986649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).