4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide

C22H19F2N3O3 — CID 142836563

IUPAC4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)c(F)c1)c1c(N)ccc(C(=O)NCc2ccco2)c1OC
InChIInChI=1S/C22H19F2N3O3/c1-29-21-15(22(28)27-12-14-3-2-10-30-14)6-9-19(26)20(21)18(25)8-5-13-4-7-16(23)17(24)11-13/h2-11,25H,12,26H2,1H3,(H,27,28)/b8-5+,25-18+
InChIKeyPCHFHBBOXKKOCO-JWCNJOBLSA-N
MW411.41 g/mol
LogP4.16
Rot. Bonds7

About 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide

4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide (PubChem CID 142836563) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
PubChem CID142836563
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)c(F)c1)c1c(N)ccc(C(=O)NCc2ccco2)c1OC
InChIInChI=1S/C22H19F2N3O3/c1-29-21-15(22(28)27-12-14-3-2-10-30-14)6-9-19(26)20(21)18(25)8-5-13-4-7-16(23)17(24)11-13/h2-11,25H,12,26H2,1H3,(H,27,28)/b8-5+,25-18+
InChIKeyPCHFHBBOXKKOCO-JWCNJOBLSA-N
XLogP4.16
TPSA101.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen
CID 142835848
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064776
2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836389
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
4-amino-3-(1-benzothiophene-2-carboximidoyl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 154534109
N-(furan-2-ylmethyl)-2,4,5-trimethoxybenzamide
CID 1089288

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide?
The IUPAC name of 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide (CID 142836563) is 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide.
What is the SMILES notation for 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide?
The canonical SMILES for 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide is [H]/N=C(\C=C\c1ccc(F)c(F)c1)c1c(N)ccc(C(=O)NCc2ccco2)c1OC.
What is the InChIKey of 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide?
The InChIKey is PCHFHBBOXKKOCO-JWCNJOBLSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c1-29-21-15(22(28)27-12-14-3-2-10-30-14)6-9-19(26)20(21)18(25)8-5-13-4-7-16(23)17(24)11-13/h2-11,25H,12,26H2,1H3,(H,27,28)/b8-5+,25-18+.
What are the key properties of 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide?
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide has a molecular weight of 411.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide is sourced from PubChem (CID 142836563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).