4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one

C28H45N3O — CID 17002249

IUPAC4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(C)C2)nc2ccccc21
InChIInChI=1S/C28H45N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26-20-17-16-19-25(26)29-28(31)24-22-27(32)30(2)23-24/h16-17,19-20,24H,3-15,18,21-23H2,1-2H3
InChIKeyKYZCLGXEOFXRBX-UHFFFAOYSA-N
MW439.69 g/mol
LogP7.46
Rot. Bonds16

About 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one

4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one (PubChem CID 17002249) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
PubChem CID17002249
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(C)C2)nc2ccccc21
InChIInChI=1S/C28H45N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26-20-17-16-19-25(26)29-28(31)24-22-27(32)30(2)23-24/h16-17,19-20,24H,3-15,18,21-23H2,1-2H3
InChIKeyKYZCLGXEOFXRBX-UHFFFAOYSA-N
XLogP7.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-methyl-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40500172
1-ethyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002392
1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002391
1-cyclopropyl-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16965049
1-cyclopentyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16965220
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005433
1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17004183
1-butyl-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16615336
1-cyclohexyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005289
(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 94371555
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290
1-(4-chlorophenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889044

Frequently Asked Questions

What is the IUPAC name of 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one (CID 17002249) is 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one is CCCCCCCCCCCCCCCCn1c(C2CC(=O)N(C)C2)nc2ccccc21.
What is the InChIKey of 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one?
The InChIKey is KYZCLGXEOFXRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26-20-17-16-19-25(26)29-28(31)24-22-27(32)30(2)23-24/h16-17,19-20,24H,3-15,18,21-23H2,1-2H3.
What are the key properties of 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one?
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one has a molecular weight of 439.69 g/mol, XLogP of 7.46, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 17002249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).