4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide

C24H23FN4O3 — CID 142836025

IUPAC4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NC(CO)c2cccnc2)c1OC
InChIInChI=1S/C24H23FN4O3/c1-32-23-18(24(31)29-21(14-30)16-3-2-12-28-13-16)9-11-20(27)22(23)19(26)10-6-15-4-7-17(25)8-5-15/h2-13,21,26,30H,14,27H2,1H3,(H,29,31)/b10-6+,26-19+
InChIKeyLMDKCYANDVQUFQ-YTBWGJBBSA-N
MW434.47 g/mol
LogP3.36
Rot. Bonds8

About 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide

4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide (PubChem CID 142836025) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
PubChem CID142836025
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NC(CO)c2cccnc2)c1OC
InChIInChI=1S/C24H23FN4O3/c1-32-23-18(24(31)29-21(14-30)16-3-2-12-28-13-16)9-11-20(27)22(23)19(26)10-6-15-4-7-17(25)8-5-15/h2-13,21,26,30H,14,27H2,1H3,(H,29,31)/b10-6+,26-19+
InChIKeyLMDKCYANDVQUFQ-YTBWGJBBSA-N
XLogP3.36
TPSA121.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
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-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
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-(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
[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
CID 142836499
3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
CID 135987956
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
CID 91176039

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide?
The IUPAC name of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide (CID 142836025) is 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide.
What is the SMILES notation for 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide?
The canonical SMILES for 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide is [H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NC(CO)c2cccnc2)c1OC.
What is the InChIKey of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide?
The InChIKey is LMDKCYANDVQUFQ-YTBWGJBBSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-32-23-18(24(31)29-21(14-30)16-3-2-12-28-13-16)9-11-20(27)22(23)19(26)10-6-15-4-7-17(25)8-5-15/h2-13,21,26,30H,14,27H2,1H3,(H,29,31)/b10-6+,26-19+.
What are the key properties of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide?
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide has a molecular weight of 434.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide is sourced from PubChem (CID 142836025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).