2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid

C19H26N2O4 — CID 167352398

IUPAC2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid
SMILES[2H]NC(=O)Cc1ccc(CC2(/C(C)=N/OCC(=O)O)CCCCC2)cc1
InChIInChI=1S/C19H26N2O4/c1-14(21-25-13-18(23)24)19(9-3-2-4-10-19)12-16-7-5-15(6-8-16)11-17(20)22/h5-8H,2-4,9-13H2,1H3,(H2,20,22)(H,23,24)/b21-14+/i/hD
InChIKeyFPGPJNJNRIKJRW-ZXAKGGLJSA-N
MW347.43 g/mol
LogP2.68
Rot. Bonds8

About 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid

2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid (PubChem CID 167352398) has the molecular formula C19H26N2O4 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid
PubChem CID167352398
Molecular FormulaC19H26N2O4
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid
SMILES[2H]NC(=O)Cc1ccc(CC2(/C(C)=N/OCC(=O)O)CCCCC2)cc1
InChIInChI=1S/C19H26N2O4/c1-14(21-25-13-18(23)24)19(9-3-2-4-10-19)12-16-7-5-15(6-8-16)11-17(20)22/h5-8H,2-4,9-13H2,1H3,(H2,20,22)(H,23,24)/b21-14+/i/hD
InChIKeyFPGPJNJNRIKJRW-ZXAKGGLJSA-N
XLogP2.68
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.68
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-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
CID 167352428
2-[(E)-1-(1-methylcyclopropyl)ethylideneamino]oxyacetic acid
CID 167352426
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
2-[(E)-[2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-ethylcyclohexylidene]amino]oxy-2-methylpropanoic acid
CID 167352462
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
1-[(4-ethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 62738855
1-[(4-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 123851701
2-(1,3-diphenylpropan-2-ylideneamino)oxyacetic acid
CID 12642600
1-oxaspiro[4.5]decane;2-phenylacetamide
CID 21117982
[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate
CID 15670525
2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
CID 79007723
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid (CID 167352398) is 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid is [2H]NC(=O)Cc1ccc(CC2(/C(C)=N/OCC(=O)O)CCCCC2)cc1.
What is the InChIKey of 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid?
The InChIKey is FPGPJNJNRIKJRW-ZXAKGGLJSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14(21-25-13-18(23)24)19(9-3-2-4-10-19)12-16-7-5-15(6-8-16)11-17(20)22/h5-8H,2-4,9-13H2,1H3,(H2,20,22)(H,23,24)/b21-14+/i/hD.
What are the key properties of 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid has a molecular weight of 347.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[1-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]cyclohexyl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 167352398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).