N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene

C14H18N2O — CID 142217474

IUPACN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene
SMILESC=C/C(=C\N=C)NC(C)=O.Cc1ccccc1
InChIInChI=1S/C7H10N2O.C7H8/c1-4-7(5-8-3)9-6(2)10;1-7-5-3-2-4-6-7/h4-5H,1,3H2,2H3,(H,9,10);2-6H,1H3/b7-5+;
InChIKeyXQRVQXRKXQYUST-GZOLSCHFSA-N
MW230.31 g/mol
LogP2.85
Rot. Bonds3

About N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene

N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene (PubChem CID 142217474) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene.

Molecular Properties

Compound NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene
PubChem CID142217474
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene
SMILESC=C/C(=C\N=C)NC(C)=O.Cc1ccccc1
InChIInChI=1S/C7H10N2O.C7H8/c1-4-7(5-8-3)9-6(2)10;1-7-5-3-2-4-6-7/h4-5H,1,3H2,2H3,(H,9,10);2-6H,1H3/b7-5+;
InChIKeyXQRVQXRKXQYUST-GZOLSCHFSA-N
XLogP2.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene?
The IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene (CID 142217474) is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene.
What is the SMILES notation for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene?
The canonical SMILES for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene is C=C/C(=C\N=C)NC(C)=O.Cc1ccccc1.
What is the InChIKey of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene?
The InChIKey is XQRVQXRKXQYUST-GZOLSCHFSA-N. The full InChI is InChI=1S/C7H10N2O.C7H8/c1-4-7(5-8-3)9-6(2)10;1-7-5-3-2-4-6-7/h4-5H,1,3H2,2H3,(H,9,10);2-6H,1H3/b7-5+;.
What are the key properties of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene?
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene has a molecular weight of 230.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene is sourced from PubChem (CID 142217474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).