(2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline

C28H35FN6O — CID 142958076

IUPAC(2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline
SMILESCNc1ccc(F)cc1.[H]/N=C(\N=C(\N)CC(C)C)C(/C)=C/C=C(/N)C(=C)/C(=N/[H])c1cccc(C=O)c1
InChIInChI=1S/C21H27N5O.C7H8FN/c1-13(2)10-19(23)26-21(25)14(3)8-9-18(22)15(4)20(24)17-7-5-6-16(11-17)12-27;1-9-7-4-2-6(8)3-5-7/h5-9,11-13,24H,4,10,22H2,1-3H3,(H3,23,25,26);2-5,9H,1H3/b14-8+,18-9+,24-20-;
InChIKeyYBQXVYVPLGYWLS-GFSONWPWSA-N
MW490.63 g/mol
LogP5.46
Rot. Bonds9

About (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline

(2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline (PubChem CID 142958076) has the molecular formula C28H35FN6O and a molecular weight of 490.63 g/mol. Its IUPAC name is (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline.

Molecular Properties

Compound Name(2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline
PubChem CID142958076
Molecular FormulaC28H35FN6O
Molecular Weight490.63 g/mol
Exact Mass490.29
IUPAC Name(2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline
SMILESCNc1ccc(F)cc1.[H]/N=C(\N=C(\N)CC(C)C)C(/C)=C/C=C(/N)C(=C)/C(=N/[H])c1cccc(C=O)c1
InChIInChI=1S/C21H27N5O.C7H8FN/c1-13(2)10-19(23)26-21(25)14(3)8-9-18(22)15(4)20(24)17-7-5-6-16(11-17)12-27;1-9-7-4-2-6(8)3-5-7/h5-9,11-13,24H,4,10,22H2,1-3H3,(H3,23,25,26);2-5,9H,1H3/b14-8+,18-9+,24-20-;
InChIKeyYBQXVYVPLGYWLS-GFSONWPWSA-N
XLogP5.46
TPSA141.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline?
The IUPAC name of (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline (CID 142958076) is (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline.
What is the SMILES notation for (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline?
The canonical SMILES for (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline is CNc1ccc(F)cc1.[H]/N=C(\N=C(\N)CC(C)C)C(/C)=C/C=C(/N)C(=C)/C(=N/[H])c1cccc(C=O)c1.
What is the InChIKey of (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline?
The InChIKey is YBQXVYVPLGYWLS-GFSONWPWSA-N. The full InChI is InChI=1S/C21H27N5O.C7H8FN/c1-13(2)10-19(23)26-21(25)14(3)8-9-18(22)15(4)20(24)17-7-5-6-16(11-17)12-27;1-9-7-4-2-6(8)3-5-7/h5-9,11-13,24H,4,10,22H2,1-3H3,(H3,23,25,26);2-5,9H,1H3/b14-8+,18-9+,24-20-;.
What are the key properties of (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline?
(2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline has a molecular weight of 490.63 g/mol, XLogP of 5.46, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-N-(1-amino-3-methylbutylidene)-6-(3-formylbenzenecarboximidoyl)-2-methylhepta-2,4,6-trienimidamide;4-fluoro-N-methylaniline is sourced from PubChem (CID 142958076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).