(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate

C18H18F2N2O4 — CID 7592646

IUPAC(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N2O4/c19-18(20)26-14-8-6-13(7-9-14)22-16(23)10-15(17(24)25)21-11-12-4-2-1-3-5-12/h1-9,15,18,21H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyRBHOBICUNDUCGQ-HNNXBMFYSA-N
MW364.35 g/mol
LogP0.50
Rot. Bonds9

About (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate

(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate (PubChem CID 7592646) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate
PubChem CID7592646
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N2O4/c19-18(20)26-14-8-6-13(7-9-14)22-16(23)10-15(17(24)25)21-11-12-4-2-1-3-5-12/h1-9,15,18,21H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyRBHOBICUNDUCGQ-HNNXBMFYSA-N
XLogP0.50
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-3,3-diphenylpropanamide
CID 7941321
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
(3S)-3-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502651
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
N-[4-(difluoromethoxy)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430225
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
N-[4-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591517
1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)urea
CID 59649482
N-[4-(difluoromethoxy)phenyl]-4-phenoxybutanamide
CID 112793225
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate?
The IUPAC name of (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate (CID 7592646) is (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate?
The canonical SMILES for (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate is O=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate?
The InChIKey is RBHOBICUNDUCGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c19-18(20)26-14-8-6-13(7-9-14)22-16(23)10-15(17(24)25)21-11-12-4-2-1-3-5-12/h1-9,15,18,21H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate?
(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate has a molecular weight of 364.35 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 7592646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).