4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide

C20H21FN4O3 — CID 142836411

IUPAC4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1cccc(F)c1)c1c(N)ccc(C(=O)N[C@@H](C)C(N)=O)c1OC
InChIInChI=1S/C20H21FN4O3/c1-11(19(24)26)25-20(27)14-7-9-16(23)17(18(14)28-2)15(22)8-6-12-4-3-5-13(21)10-12/h3-11,22H,23H2,1-2H3,(H2,24,26)(H,25,27)/b8-6+,22-15+/t11-/m0/s1
InChIKeyTXHSZEORLIFMRF-UDYMJDIUSA-N
MW384.41 g/mol
LogP2.10
Rot. Bonds7

About 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide

4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide (PubChem CID 142836411) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
PubChem CID142836411
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1cccc(F)c1)c1c(N)ccc(C(=O)N[C@@H](C)C(N)=O)c1OC
InChIInChI=1S/C20H21FN4O3/c1-11(19(24)26)25-20(27)14-7-9-16(23)17(18(14)28-2)15(22)8-6-12-4-3-5-13(21)10-12/h3-11,22H,23H2,1-2H3,(H2,24,26)(H,25,27)/b8-6+,22-15+/t11-/m0/s1
InChIKeyTXHSZEORLIFMRF-UDYMJDIUSA-N
XLogP2.10
TPSA131.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.10
H-Bond Donors ≤ 54
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

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 91114407
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-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
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-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
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-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
3-methoxy-4-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enimidoyl]aniline
CID 142835702
3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine
CID 142836344

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide (CID 142836411) is 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide is [H]/N=C(\C=C\c1cccc(F)c1)c1c(N)ccc(C(=O)N[C@@H](C)C(N)=O)c1OC.
What is the InChIKey of 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The InChIKey is TXHSZEORLIFMRF-UDYMJDIUSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-11(19(24)26)25-20(27)14-7-9-16(23)17(18(14)28-2)15(22)8-6-12-4-3-5-13(21)10-12/h3-11,22H,23H2,1-2H3,(H2,24,26)(H,25,27)/b8-6+,22-15+/t11-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide has a molecular weight of 384.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide is sourced from PubChem (CID 142836411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).