3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen

C20H24FN3O3 — CID 142835848

IUPAC3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen
SMILES[H]/N=C(\C=C\c1ccc(F)c(C(C)=O)c1)c1c(N)ccc(C(=O)NC)c1OC.[H][H].[H][H]
InChIInChI=1S/C20H20FN3O3.2H2/c1-11(25)14-10-12(4-7-15(14)21)5-8-16(22)18-17(23)9-6-13(19(18)27-3)20(26)24-2;;/h4-10,22H,23H2,1-3H3,(H,24,26);2*1H/b8-5+,22-16+;;
InChIKeyXFQUERRGNXZXFM-PGTGUYFDSA-N
MW373.43 g/mol
LogP3.55
Rot. Bonds6

About 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen

3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen (PubChem CID 142835848) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen
PubChem CID142835848
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen
SMILES[H]/N=C(\C=C\c1ccc(F)c(C(C)=O)c1)c1c(N)ccc(C(=O)NC)c1OC.[H][H].[H][H]
InChIInChI=1S/C20H20FN3O3.2H2/c1-11(25)14-10-12(4-7-15(14)21)5-8-16(22)18-17(23)9-6-13(19(18)27-3)20(26)24-2;;/h4-10,22H,23H2,1-3H3,(H,24,26);2*1H/b8-5+,22-16+;;
InChIKeyXFQUERRGNXZXFM-PGTGUYFDSA-N
XLogP3.55
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.55
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

4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
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-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
3-methoxy-4-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enimidoyl]aniline
CID 142835702
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836389

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen?
The IUPAC name of 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen (CID 142835848) is 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen.
What is the SMILES notation for 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen?
The canonical SMILES for 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen is [H]/N=C(\C=C\c1ccc(F)c(C(C)=O)c1)c1c(N)ccc(C(=O)NC)c1OC.[H][H].[H][H].
What is the InChIKey of 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen?
The InChIKey is XFQUERRGNXZXFM-PGTGUYFDSA-N. The full InChI is InChI=1S/C20H20FN3O3.2H2/c1-11(25)14-10-12(4-7-15(14)21)5-8-16(22)18-17(23)9-6-13(19(18)27-3)20(26)24-2;;/h4-10,22H,23H2,1-3H3,(H,24,26);2*1H/b8-5+,22-16+;;.
What are the key properties of 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen?
3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen has a molecular weight of 373.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 142835848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).