octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate

C29H50N2O3 — CID 21307435

IUPACoctadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C29H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-28(32)25-31-29(33)30-24-27-21-19-26(2)20-22-27/h19-22H,3-18,23-25H2,1-2H3,(H2,30,31,33)
InChIKeyDRMGWQUONJFELW-UHFFFAOYSA-N
MW474.73 g/mol
LogP7.60
Rot. Bonds21

About octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate

octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate (PubChem CID 21307435) has the molecular formula C29H50N2O3 and a molecular weight of 474.73 g/mol. Its IUPAC name is octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate
PubChem CID21307435
Molecular FormulaC29H50N2O3
Molecular Weight474.73 g/mol
Exact Mass474.38
IUPAC Nameoctadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C29H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-28(32)25-31-29(33)30-24-27-21-19-26(2)20-22-27/h19-22H,3-18,23-25H2,1-2H3,(H2,30,31,33)
InChIKeyDRMGWQUONJFELW-UHFFFAOYSA-N
XLogP7.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate?
The IUPAC name of octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate (CID 21307435) is octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate.
What is the SMILES notation for octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate?
The canonical SMILES for octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)NCc1ccc(C)cc1.
What is the InChIKey of octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate?
The InChIKey is DRMGWQUONJFELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-28(32)25-31-29(33)30-24-27-21-19-26(2)20-22-27/h19-22H,3-18,23-25H2,1-2H3,(H2,30,31,33).
What are the key properties of octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate?
octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate has a molecular weight of 474.73 g/mol, XLogP of 7.60, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate is sourced from PubChem (CID 21307435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).