2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid

C30H41N3O4 — CID 141074450

IUPAC2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)OCC(=O)O)c1
InChIInChI=1S/C30H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-19-32-30(36)28-14-12-13-27(20-28)23-33(37-24-29(34)35)22-26-17-15-25(21-31)16-18-26/h12-18,20H,2-11,19,22-24H2,1H3,(H,32,36)(H,34,35)
InChIKeyOWCLHRZSVOVXHH-UHFFFAOYSA-N
MW507.68 g/mol
LogP6.23
Rot. Bonds19

About 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid

2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid (PubChem CID 141074450) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid
PubChem CID141074450
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)OCC(=O)O)c1
InChIInChI=1S/C30H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-19-32-30(36)28-14-12-13-27(20-28)23-33(37-24-29(34)35)22-26-17-15-25(21-31)16-18-26/h12-18,20H,2-11,19,22-24H2,1H3,(H,32,36)(H,34,35)
InChIKeyOWCLHRZSVOVXHH-UHFFFAOYSA-N
XLogP6.23
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate
CID 141074482
4-cyano-N-decylbenzamide
CID 14179073
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid
CID 141074361
2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid
CID 141074392
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
3-methoxy-N-tridecylbenzamide
CID 139819898
N-pentyl-3-phenylmethoxybenzamide
CID 112759707
2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
CID 10311105
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11307005
3-[[(4-cyanophenyl)methylamino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 119110720

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid?
The IUPAC name of 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid (CID 141074450) is 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid is CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)OCC(=O)O)c1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid?
The InChIKey is OWCLHRZSVOVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-19-32-30(36)28-14-12-13-27(20-28)23-33(37-24-29(34)35)22-26-17-15-25(21-31)16-18-26/h12-18,20H,2-11,19,22-24H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid?
2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid has a molecular weight of 507.68 g/mol, XLogP of 6.23, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid is sourced from PubChem (CID 141074450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).