N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide

C10H14N2O2 — CID 143768501

IUPACN'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide
SMILESC=C/C=C(\C=C)NC(=O)CC(=O)NC
InChIInChI=1S/C10H14N2O2/c1-4-6-8(5-2)12-10(14)7-9(13)11-3/h4-6H,1-2,7H2,3H3,(H,11,13)(H,12,14)/b8-6+
InChIKeyLBHAOOPQINYNTK-SOFGYWHQSA-N
MW194.23 g/mol
LogP0.49
Rot. Bonds5

About N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide

N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide (PubChem CID 143768501) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide
PubChem CID143768501
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC NameN'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide
SMILESC=C/C=C(\C=C)NC(=O)CC(=O)NC
InChIInChI=1S/C10H14N2O2/c1-4-6-8(5-2)12-10(14)7-9(13)11-3/h4-6H,1-2,7H2,3H3,(H,11,13)(H,12,14)/b8-6+
InChIKeyLBHAOOPQINYNTK-SOFGYWHQSA-N
XLogP0.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide
CID 143768629
N'-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768642
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768818
N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
CID 143768920
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
CID 143768460
N'-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-N-methylpropanediamide
CID 89467841
N,N'-bis[(2E,4Z)-hexa-2,4-dien-3-yl]propanediamide
CID 117691825
3-(2-methylidene-5-oxopyrrol-1-yl)-N-propan-2-ylpropanamide
CID 118082160
N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 123585137
3-(ethylamino)-N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 142136374
N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide
CID 142187773
4-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopyrazine-2-carboxamide;molecular hydrogen
CID 143596522

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
The IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide (CID 143768501) is N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide.
What is the SMILES notation for N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
The canonical SMILES for N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide is C=C/C=C(\C=C)NC(=O)CC(=O)NC.
What is the InChIKey of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
The InChIKey is LBHAOOPQINYNTK-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-4-6-8(5-2)12-10(14)7-9(13)11-3/h4-6H,1-2,7H2,3H3,(H,11,13)(H,12,14)/b8-6+.
What are the key properties of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide has a molecular weight of 194.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide is sourced from PubChem (CID 143768501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).