N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide

C13H21FN4 — CID 126746813

IUPACN'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide
SMILESC=C/C(F)=C\N/C(NC)=C(\C=C/CC)/N=C(\C)N
InChIInChI=1S/C13H21FN4/c1-5-7-8-12(18-10(3)15)13(16-4)17-9-11(14)6-2/h6-9,16-17H,2,5H2,1,3-4H3,(H2,15,18)/b8-7-,11-9+,13-12+
InChIKeyIJJBDYXHNQXSQC-WICNSLBASA-N
MW252.34 g/mol
LogP2.30
Rot. Bonds7

About N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide

N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide (PubChem CID 126746813) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide
PubChem CID126746813
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC NameN'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide
SMILESC=C/C(F)=C\N/C(NC)=C(\C=C/CC)/N=C(\C)N
InChIInChI=1S/C13H21FN4/c1-5-7-8-12(18-10(3)15)13(16-4)17-9-11(14)6-2/h6-9,16-17H,2,5H2,1,3-4H3,(H2,15,18)/b8-7-,11-9+,13-12+
InChIKeyIJJBDYXHNQXSQC-WICNSLBASA-N
XLogP2.30
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide?
The IUPAC name of N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide (CID 126746813) is N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide?
The canonical SMILES for N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide is C=C/C(F)=C\N/C(NC)=C(\C=C/CC)/N=C(\C)N.
What is the InChIKey of N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide?
The InChIKey is IJJBDYXHNQXSQC-WICNSLBASA-N. The full InChI is InChI=1S/C13H21FN4/c1-5-7-8-12(18-10(3)15)13(16-4)17-9-11(14)6-2/h6-9,16-17H,2,5H2,1,3-4H3,(H2,15,18)/b8-7-,11-9+,13-12+.
What are the key properties of N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide?
N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide has a molecular weight of 252.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide is sourced from PubChem (CID 126746813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).