[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium

C20H21FN3O2+ — CID 142836499

IUPAC[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
SMILESC=CCNC(=O)c1ccc(N)c(C(=[NH2+])/C=C/c2ccc(F)cc2)c1OC
InChIInChI=1S/C20H20FN3O2/c1-3-12-24-20(25)15-9-11-17(23)18(19(15)26-2)16(22)10-6-13-4-7-14(21)8-5-13/h3-11,22H,1,12,23H2,2H3,(H,24,25)/p+1/b10-6+,22-16?
InChIKeyQGQWINMEHICENI-OCUVUBMOSA-O
MW354.41 g/mol
LogP1.59
Rot. Bonds7

About [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium

[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium (PubChem CID 142836499) has the molecular formula C20H21FN3O2+ and a molecular weight of 354.41 g/mol. Its IUPAC name is [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
PubChem CID142836499
Molecular FormulaC20H21FN3O2+
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
SMILESC=CCNC(=O)c1ccc(N)c(C(=[NH2+])/C=C/c2ccc(F)cc2)c1OC
InChIInChI=1S/C20H20FN3O2/c1-3-12-24-20(25)15-9-11-17(23)18(19(15)26-2)16(22)10-6-13-4-7-14(21)8-5-13/h3-11,22H,1,12,23H2,2H3,(H,24,25)/p+1/b10-6+,22-16?
InChIKeyQGQWINMEHICENI-OCUVUBMOSA-O
XLogP1.59
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
2,4-dimethoxy-3-methyl-N-prop-2-enylbenzamide
CID 110763319
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
4-methoxy-2,3-dimethyl-N-prop-2-enylbenzamide
CID 110763144
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-prop-2-enylurea
CID 108908110
2-methoxy-N-prop-2-enylbenzamide
CID 4063222

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?
The IUPAC name of [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium (CID 142836499) is [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium.
What is the SMILES notation for [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?
The canonical SMILES for [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium is C=CCNC(=O)c1ccc(N)c(C(=[NH2+])/C=C/c2ccc(F)cc2)c1OC.
What is the InChIKey of [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?
The InChIKey is QGQWINMEHICENI-OCUVUBMOSA-O. The full InChI is InChI=1S/C20H20FN3O2/c1-3-12-24-20(25)15-9-11-17(23)18(19(15)26-2)16(22)10-6-13-4-7-14(21)8-5-13/h3-11,22H,1,12,23H2,2H3,(H,24,25)/p+1/b10-6+,22-16?.
What are the key properties of [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium?
[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium has a molecular weight of 354.41 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium is sourced from PubChem (CID 142836499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).