2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate

C38H59NO3 — CID 10603284

IUPAC2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C38H59NO3/c1-8-9-10-11-12-13-14-15-16-17-18-22-28-38(6,7)42-37(41)34(31-24-20-19-21-25-31)36(40)39-35-32(29(2)3)26-23-27-33(35)30(4)5/h19-21,23-27,29-30,34H,8-18,22,28H2,1-7H3,(H,39,40)
InChIKeyPDUGZKGNDHDETD-UHFFFAOYSA-N
MW577.89 g/mol
LogP11.07
Rot. Bonds20

About 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate

2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (PubChem CID 10603284) has the molecular formula C38H59NO3 and a molecular weight of 577.89 g/mol. Its IUPAC name is 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
PubChem CID10603284
Molecular FormulaC38H59NO3
Molecular Weight577.89 g/mol
Exact Mass577.45
IUPAC Name2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate
SMILESCCCCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C38H59NO3/c1-8-9-10-11-12-13-14-15-16-17-18-22-28-38(6,7)42-37(41)34(31-24-20-19-21-25-31)36(40)39-35-32(29(2)3)26-23-27-33(35)30(4)5/h19-21,23-27,29-30,34H,8-18,22,28H2,1-7H3,(H,39,40)
InChIKeyPDUGZKGNDHDETD-UHFFFAOYSA-N
XLogP11.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-Furancarboxamide, N-[2,6-bis(1-methylethyl)phe
CID 9930168
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid dodecyl ester
CID 10436278
Ethyl 3-benzyl-2-oxo-3-indolinecarboxylate
CID 16210738
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
Methyl 2-cyclopentyl-3-oxo-3-(2-toluidino)propanoate
CID 2924875
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid octyl ester
CID 10527599
2-Phenyl-N-(2,4,6-triisopropyl-phenyl)-malonamic acid dodecyl ester
CID 10530684
N-(2,6-Diisopropyl-phenyl)-2,2-dimethyl-malonamic acid 1-methyl-tridecyl ester
CID 10552999
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1-methyl-tridecyl ester
CID 10578265

Frequently Asked Questions

What is the IUPAC name of 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The IUPAC name of 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate (CID 10603284) is 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is CCCCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
The InChIKey is PDUGZKGNDHDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO3/c1-8-9-10-11-12-13-14-15-16-17-18-22-28-38(6,7)42-37(41)34(31-24-20-19-21-25-31)36(40)39-35-32(29(2)3)26-23-27-33(35)30(4)5/h19-21,23-27,29-30,34H,8-18,22,28H2,1-7H3,(H,39,40).
What are the key properties of 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate?
2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate has a molecular weight of 577.89 g/mol, XLogP of 11.07, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexadecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 10603284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).