2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine

C22H35FN6O2 — CID 143040922

IUPAC2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine
SMILESC=C(C)/N=C(\N)C(=O)NCCCn1ccnc1.CC/C=C\C(F)=C/C(C)C/C=C\ON
InChIInChI=1S/C11H18FNO.C11H17N5O/c1-3-4-7-11(12)9-10(2)6-5-8-14-13;1-9(2)15-10(12)11(17)14-4-3-6-16-7-5-13-8-16/h4-5,7-10H,3,6,13H2,1-2H3;5,7-8H,1,3-4,6H2,2H3,(H2,12,15)(H,14,17)/b7-4-,8-5-,11-9+;
InChIKeyXQFAGDRXMYIJFP-SPAPVVPNSA-N
MW434.56 g/mol
LogP3.52
Rot. Bonds11

About 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine

2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine (PubChem CID 143040922) has the molecular formula C22H35FN6O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine.

Molecular Properties

Compound Name2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine
PubChem CID143040922
Molecular FormulaC22H35FN6O2
Molecular Weight434.56 g/mol
Exact Mass434.28
IUPAC Name2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine
SMILESC=C(C)/N=C(\N)C(=O)NCCCn1ccnc1.CC/C=C\C(F)=C/C(C)C/C=C\ON
InChIInChI=1S/C11H18FNO.C11H17N5O/c1-3-4-7-11(12)9-10(2)6-5-8-14-13;1-9(2)15-10(12)11(17)14-4-3-6-16-7-5-13-8-16/h4-5,7-10H,3,6,13H2,1-2H3;5,7-8H,1,3-4,6H2,2H3,(H2,12,15)(H,14,17)/b7-4-,8-5-,11-9+;
InChIKeyXQFAGDRXMYIJFP-SPAPVVPNSA-N
XLogP3.52
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine?
The IUPAC name of 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine (CID 143040922) is 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine.
What is the SMILES notation for 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine?
The canonical SMILES for 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine is C=C(C)/N=C(\N)C(=O)NCCCn1ccnc1.CC/C=C\C(F)=C/C(C)C/C=C\ON.
What is the InChIKey of 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine?
The InChIKey is XQFAGDRXMYIJFP-SPAPVVPNSA-N. The full InChI is InChI=1S/C11H18FNO.C11H17N5O/c1-3-4-7-11(12)9-10(2)6-5-8-14-13;1-9(2)15-10(12)11(17)14-4-3-6-16-7-5-13-8-16/h4-5,7-10H,3,6,13H2,1-2H3;5,7-8H,1,3-4,6H2,2H3,(H2,12,15)(H,14,17)/b7-4-,8-5-,11-9+;.
What are the key properties of 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine?
2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine has a molecular weight of 434.56 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-imidazol-1-ylpropyl)-2-prop-1-en-2-yliminoacetamide;O-[(1Z,5E,7Z)-6-fluoro-4-methyldeca-1,5,7-trienyl]hydroxylamine is sourced from PubChem (CID 143040922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).