N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide

C11H17NO2 — CID 134354235

IUPACN-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide
SMILESC=C/C=C(/OCCC)C(=C)N(C)C=O
InChIInChI=1S/C11H17NO2/c1-5-7-11(14-8-6-2)10(3)12(4)9-13/h5,7,9H,1,3,6,8H2,2,4H3/b11-7+
InChIKeyDOBOBEHXYCXYBQ-YRNVUSSQSA-N
MW195.26 g/mol
LogP2.08
Rot. Bonds7

About N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide

N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide (PubChem CID 134354235) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide.

Molecular Properties

Compound NameN-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide
PubChem CID134354235
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC NameN-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide
SMILESC=C/C=C(/OCCC)C(=C)N(C)C=O
InChIInChI=1S/C11H17NO2/c1-5-7-11(14-8-6-2)10(3)12(4)9-13/h5,7,9H,1,3,6,8H2,2,4H3/b11-7+
InChIKeyDOBOBEHXYCXYBQ-YRNVUSSQSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide?
The IUPAC name of N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide (CID 134354235) is N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide.
What is the SMILES notation for N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide?
The canonical SMILES for N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide is C=C/C=C(/OCCC)C(=C)N(C)C=O.
What is the InChIKey of N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide?
The InChIKey is DOBOBEHXYCXYBQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-7-11(14-8-6-2)10(3)12(4)9-13/h5,7,9H,1,3,6,8H2,2,4H3/b11-7+.
What are the key properties of N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide?
N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide has a molecular weight of 195.26 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3E)-3-propoxyhexa-1,3,5-trien-2-yl]formamide is sourced from PubChem (CID 134354235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).