ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide

C14H22N2O2 — CID 143768617

IUPACethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C=C)NC(=O)C1(C(=O)NC)CC1.CC
InChIInChI=1S/C12H16N2O2.C2H6/c1-4-6-9(5-2)14-11(16)12(7-8-12)10(15)13-3;1-2/h4-6H,1-2,7-8H2,3H3,(H,13,15)(H,14,16);1-2H3/b9-6+;
InChIKeySDOWZVIJULRZBK-MLBSPLJJSA-N
MW250.34 g/mol
LogP1.91
Rot. Bonds5

About ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide

ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide (PubChem CID 143768617) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Nameethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide
PubChem CID143768617
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C=C)NC(=O)C1(C(=O)NC)CC1.CC
InChIInChI=1S/C12H16N2O2.C2H6/c1-4-6-9(5-2)14-11(16)12(7-8-12)10(15)13-3;1-2/h4-6H,1-2,7-8H2,3H3,(H,13,15)(H,14,16);1-2H3/b9-6+;
InChIKeySDOWZVIJULRZBK-MLBSPLJJSA-N
XLogP1.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide (CID 143768617) is ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide is C=C/C=C(\C=C)NC(=O)C1(C(=O)NC)CC1.CC.
What is the InChIKey of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is SDOWZVIJULRZBK-MLBSPLJJSA-N. The full InChI is InChI=1S/C12H16N2O2.C2H6/c1-4-6-9(5-2)14-11(16)12(7-8-12)10(15)13-3;1-2/h4-6H,1-2,7-8H2,3H3,(H,13,15)(H,14,16);1-2H3/b9-6+;.
What are the key properties of ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide?
ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 250.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N'-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143768617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).