N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide

C18H22FN5O — CID 173466642

IUPACN'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide
SMILES[H]/N=C/C=C(\N=C(/C)N)C(NC(=C)O/C=C\C)=C(N)c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O/c1-4-11-25-13(3)24-18(16(9-10-20)23-12(2)21)17(22)14-5-7-15(19)8-6-14/h4-11,20,24H,3,22H2,1-2H3,(H2,21,23)/b11-4-,16-9-,18-17?,20-10+
InChIKeyRKSCKTFALZZOEX-IQWWUENASA-N
MW343.41 g/mol
LogP2.97
Rot. Bonds8

About N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide

N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide (PubChem CID 173466642) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide
PubChem CID173466642
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC NameN'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide
SMILES[H]/N=C/C=C(\N=C(/C)N)C(NC(=C)O/C=C\C)=C(N)c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O/c1-4-11-25-13(3)24-18(16(9-10-20)23-12(2)21)17(22)14-5-7-15(19)8-6-14/h4-11,20,24H,3,22H2,1-2H3,(H2,21,23)/b11-4-,16-9-,18-17?,20-10+
InChIKeyRKSCKTFALZZOEX-IQWWUENASA-N
XLogP2.97
TPSA109.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide?
The IUPAC name of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide (CID 173466642) is N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide.
What is the SMILES notation for N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide?
The canonical SMILES for N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide is [H]/N=C/C=C(\N=C(/C)N)C(NC(=C)O/C=C\C)=C(N)c1ccc(F)cc1.
What is the InChIKey of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide?
The InChIKey is RKSCKTFALZZOEX-IQWWUENASA-N. The full InChI is InChI=1S/C18H22FN5O/c1-4-11-25-13(3)24-18(16(9-10-20)23-12(2)21)17(22)14-5-7-15(19)8-6-14/h4-11,20,24H,3,22H2,1-2H3,(H2,21,23)/b11-4-,16-9-,18-17?,20-10+.
What are the key properties of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide?
N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide has a molecular weight of 343.41 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide is sourced from PubChem (CID 173466642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).