2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid

C30H44N2O4 — CID 141074361

IUPAC2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid
SMILESCCCCCCCCCCCCN(C)C(=O)c1ccc(CN(Cc2ccccc2)OCC(=O)O)cc1
InChIInChI=1S/C30H44N2O4/c1-3-4-5-6-7-8-9-10-11-15-22-31(2)30(35)28-20-18-27(19-21-28)24-32(36-25-29(33)34)23-26-16-13-12-14-17-26/h12-14,16-21H,3-11,15,22-25H2,1-2H3,(H,33,34)
InChIKeyPQIAUJULXBQZIX-UHFFFAOYSA-N
MW496.69 g/mol
LogP6.70
Rot. Bonds19

About 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid

2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid (PubChem CID 141074361) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid
PubChem CID141074361
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid
SMILESCCCCCCCCCCCCN(C)C(=O)c1ccc(CN(Cc2ccccc2)OCC(=O)O)cc1
InChIInChI=1S/C30H44N2O4/c1-3-4-5-6-7-8-9-10-11-15-22-31(2)30(35)28-20-18-27(19-21-28)24-32(36-25-29(33)34)23-26-16-13-12-14-17-26/h12-14,16-21H,3-11,15,22-25H2,1-2H3,(H,33,34)
InChIKeyPQIAUJULXBQZIX-UHFFFAOYSA-N
XLogP6.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid
CID 141074450
4-iodo-N-methyl-N-pentylbenzamide
CID 61400602
4-N-butyl-4-N-methyl-1-N-(2-phenylethyl)benzene-1,4-dicarboxamide
CID 109047835
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
4-(chloromethyl)-N-methyl-N-(3-phenylpropyl)benzamide
CID 43588600
N-(5-bromopentyl)-N-methylbenzamide
CID 10356494
5-[benzyl(ethyl)amino]-N-butyl-N-methylpyridine-3-carboxamide
CID 109234838
1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 139952652
1-N,4-N-bis[2-[ethyl(heptyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 139953556
1-N-butyl-4-N-ethyl-1-N-methyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109048818
2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid
CID 141074392

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid?
The IUPAC name of 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid (CID 141074361) is 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid?
The canonical SMILES for 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid is CCCCCCCCCCCCN(C)C(=O)c1ccc(CN(Cc2ccccc2)OCC(=O)O)cc1.
What is the InChIKey of 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid?
The InChIKey is PQIAUJULXBQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-3-4-5-6-7-8-9-10-11-15-22-31(2)30(35)28-20-18-27(19-21-28)24-32(36-25-29(33)34)23-26-16-13-12-14-17-26/h12-14,16-21H,3-11,15,22-25H2,1-2H3,(H,33,34).
What are the key properties of 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid?
2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid has a molecular weight of 496.69 g/mol, XLogP of 6.70, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid is sourced from PubChem (CID 141074361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).