2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid

C21H30N2O4 — CID 167352462

IUPAC2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid
SMILES[2H]NC(=O)Cc1ccc(CC2(CC)CCCC/C2=N\OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H30N2O4/c1-4-21(14-16-10-8-15(9-11-16)13-18(22)24)12-6-5-7-17(21)23-27-20(2,3)19(25)26/h8-11H,4-7,12-14H2,1-3H3,(H2,22,24)(H,25,26)/b23-17+/i/hD
InChIKeyZGQVYPJZVLIIHP-ZNXINUMTSA-N
MW375.49 g/mol
LogP3.46
Rot. Bonds8

About 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 167352462) has the molecular formula C21H30N2O4 and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid
PubChem CID167352462
Molecular FormulaC21H30N2O4
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid
SMILES[2H]NC(=O)Cc1ccc(CC2(CC)CCCC/C2=N\OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H30N2O4/c1-4-21(14-16-10-8-15(9-11-16)13-18(22)24)12-6-5-7-17(21)23-27-20(2,3)19(25)26/h8-11H,4-7,12-14H2,1-3H3,(H2,22,24)(H,25,26)/b23-17+/i/hD
InChIKeyZGQVYPJZVLIIHP-ZNXINUMTSA-N
XLogP3.46
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid
CID 167352398
2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid
CID 167352446
N-[(E)-(2,2-dibenzylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 10343547
2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
CID 167352428
[(Z)-[(2S)-2-benzyl-2-methylcyclohexylidene]amino]urea
CID 92526860
1-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82090827
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
N-(2-benzyl-2-methylcyclohexylidene)hydroxylamine
CID 71344449
1-[(4-ethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 62738855
1-oxaspiro[4.5]decane;2-phenylacetamide
CID 21117982

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid (CID 167352462) is 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid is [2H]NC(=O)Cc1ccc(CC2(CC)CCCC/C2=N\OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is ZGQVYPJZVLIIHP-ZNXINUMTSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-21(14-16-10-8-15(9-11-16)13-18(22)24)12-6-5-7-17(21)23-27-20(2,3)19(25)26/h8-11H,4-7,12-14H2,1-3H3,(H2,22,24)(H,25,26)/b23-17+/i/hD.
What are the key properties of 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid?
2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 167352462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).