N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide

C29H48N2O2 — CID 10321846

IUPACN-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide
SMILESCCCCCCCCCCCCC1CC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1
InChIInChI=1S/C29H48N2O2/c1-6-7-8-9-10-11-12-13-14-15-17-23-20-26(28(32)30-23)29(33)31-27-24(21(2)3)18-16-19-25(27)22(4)5/h16,18-19,21-23,26H,6-15,17,20H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyLEGXIMPSEODUMG-UHFFFAOYSA-N
MW456.72 g/mol
LogP7.69
Rot. Bonds15

About N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 10321846) has the molecular formula C29H48N2O2 and a molecular weight of 456.72 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide
PubChem CID10321846
Molecular FormulaC29H48N2O2
Molecular Weight456.72 g/mol
Exact Mass456.37
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide
SMILESCCCCCCCCCCCCC1CC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1
InChIInChI=1S/C29H48N2O2/c1-6-7-8-9-10-11-12-13-14-15-17-23-20-26(28(32)30-23)29(33)31-27-24(21(2)3)18-16-19-25(27)22(4)5/h16,18-19,21-23,26H,6-15,17,20H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyLEGXIMPSEODUMG-UHFFFAOYSA-N
XLogP7.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71157
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CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
4-pyrrolidin-1-yl-N-(2,4,6-trimethylphenyl)butanamide
CID 2099229
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3354062
N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4826486
N-cycloheptyl-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4877606
N-(2,4-dimethylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4879485
N-(2,6-dimethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4918593
1-isopropyl-N-{2-[(methylamino)carbonyl]phenyl}-5-oxo-3-pyrrolidinecarboxamide
CID 6459465
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methylphenyl)butanamide
CID 6464187

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide (CID 10321846) is N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide is CCCCCCCCCCCCC1CC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is LEGXIMPSEODUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O2/c1-6-7-8-9-10-11-12-13-14-15-17-23-20-26(28(32)30-23)29(33)31-27-24(21(2)3)18-16-19-25(27)22(4)5/h16,18-19,21-23,26H,6-15,17,20H2,1-5H3,(H,30,32)(H,31,33).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 456.72 g/mol, XLogP of 7.69, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-5-dodecyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 10321846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).