1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one

C29H47N3O — CID 17002391

IUPAC1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(CC)C2)nc2ccccc21
InChIInChI=1S/C29H47N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-27-21-18-17-20-26(27)30-29(32)25-23-28(33)31(4-2)24-25/h17-18,20-21,25H,3-16,19,22-24H2,1-2H3
InChIKeyQRVMSPBMZKTLJC-UHFFFAOYSA-N
MW453.72 g/mol
LogP7.85
Rot. Bonds17

About 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one

1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 17002391) has the molecular formula C29H47N3O and a molecular weight of 453.72 g/mol. Its IUPAC name is 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID17002391
Molecular FormulaC29H47N3O
Molecular Weight453.72 g/mol
Exact Mass453.37
IUPAC Name1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(CC)C2)nc2ccccc21
InChIInChI=1S/C29H47N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-27-21-18-17-20-26(27)30-29(32)25-23-28(33)31(4-2)24-25/h17-18,20-21,25H,3-16,19,22-24H2,1-2H3
InChIKeyQRVMSPBMZKTLJC-UHFFFAOYSA-N
XLogP7.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 57.85
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

1-ethyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002392
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249
1-butyl-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16615336
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005433
1-ethyl-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002372
1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005570
1-ethyl-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17002382
4-(1-decylbenzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242754
1-cyclohexyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005289
1-butyl-4-[1-[5-(2,6-dimethylphenyl)pentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 129255816
4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002489
1-cyclopropyl-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16965049

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one (CID 17002391) is 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCCCCCCCCCCn1c(C2CC(=O)N(CC)C2)nc2ccccc21.
What is the InChIKey of 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is QRVMSPBMZKTLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-27-21-18-17-20-26(27)30-29(32)25-23-28(33)31(4-2)24-25/h17-18,20-21,25H,3-16,19,22-24H2,1-2H3.
What are the key properties of 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 453.72 g/mol, XLogP of 7.85, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 17002391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).