ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide

C15H23N5O — CID 168903778

IUPACethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide
SMILESCC.[H]/N=C/N(C=C)C(/C=C(\N)c1ccccc1O)=C(N)N
InChIInChI=1S/C13H17N5O.C2H6/c1-2-18(8-14)11(13(16)17)7-10(15)9-5-3-4-6-12(9)19;1-2/h2-8,14,19H,1,15-17H2;1-2H3/b10-7-,14-8+;
InChIKeyCJCOVDNGQJZBJO-QHVLVWMKSA-N
MW289.38 g/mol
LogP1.86
Rot. Bonds5

About ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide

ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide (PubChem CID 168903778) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide.

Molecular Properties

Compound Nameethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide
PubChem CID168903778
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Nameethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide
SMILESCC.[H]/N=C/N(C=C)C(/C=C(\N)c1ccccc1O)=C(N)N
InChIInChI=1S/C13H17N5O.C2H6/c1-2-18(8-14)11(13(16)17)7-10(15)9-5-3-4-6-12(9)19;1-2/h2-8,14,19H,1,15-17H2;1-2H3/b10-7-,14-8+;
InChIKeyCJCOVDNGQJZBJO-QHVLVWMKSA-N
XLogP1.86
TPSA125.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide?
The IUPAC name of ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide (CID 168903778) is ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide.
What is the SMILES notation for ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide?
The canonical SMILES for ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide is CC.[H]/N=C/N(C=C)C(/C=C(\N)c1ccccc1O)=C(N)N.
What is the InChIKey of ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide?
The InChIKey is CJCOVDNGQJZBJO-QHVLVWMKSA-N. The full InChI is InChI=1S/C13H17N5O.C2H6/c1-2-18(8-14)11(13(16)17)7-10(15)9-5-3-4-6-12(9)19;1-2/h2-8,14,19H,1,15-17H2;1-2H3/b10-7-,14-8+;.
What are the key properties of ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide?
ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide has a molecular weight of 289.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethenyl-N-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]methanimidamide is sourced from PubChem (CID 168903778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).