N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide

C20H25FN4 — CID 174245262

IUPACN-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide
SMILESC=C/C(F)=C(\N=C(C)N/C(=C/C)C(=C)N)N1C=CC2C(C)=CC=CC21
InChIInChI=1S/C20H25FN4/c1-6-17(21)20(24-15(5)23-18(7-2)14(4)22)25-12-11-16-13(3)9-8-10-19(16)25/h6-12,16,19H,1,4,22H2,2-3,5H3,(H,23,24)/b18-7+,20-17-
InChIKeyUUXZXWFDPXGWEU-NZOBLZJPSA-N
MW340.45 g/mol
LogP4.03
Rot. Bonds5

About N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide

N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide (PubChem CID 174245262) has the molecular formula C20H25FN4 and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide
PubChem CID174245262
Molecular FormulaC20H25FN4
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC NameN-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide
SMILESC=C/C(F)=C(\N=C(C)N/C(=C/C)C(=C)N)N1C=CC2C(C)=CC=CC21
InChIInChI=1S/C20H25FN4/c1-6-17(21)20(24-15(5)23-18(7-2)14(4)22)25-12-11-16-13(3)9-8-10-19(16)25/h6-12,16,19H,1,4,22H2,2-3,5H3,(H,23,24)/b18-7+,20-17-
InChIKeyUUXZXWFDPXGWEU-NZOBLZJPSA-N
XLogP4.03
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
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-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide (CID 174245262) is N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide is C=C/C(F)=C(\N=C(C)N/C(=C/C)C(=C)N)N1C=CC2C(C)=CC=CC21.
What is the InChIKey of N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide?
The InChIKey is UUXZXWFDPXGWEU-NZOBLZJPSA-N. The full InChI is InChI=1S/C20H25FN4/c1-6-17(21)20(24-15(5)23-18(7-2)14(4)22)25-12-11-16-13(3)9-8-10-19(16)25/h6-12,16,19H,1,4,22H2,2-3,5H3,(H,23,24)/b18-7+,20-17-.
What are the key properties of N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide?
N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide has a molecular weight of 340.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 174245262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).