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

C33H46BrN3O — CID 17003275

IUPAC1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21
InChIInChI=1S/C33H46BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-36-31-23-18-16-21-29(31)35-33(36)27-25-32(38)37(26-27)30-22-17-15-20-28(30)34/h15-18,20-23,27H,2-14,19,24-26H2,1H3
InChIKeyGDCFSVSWARPBBE-UHFFFAOYSA-N
MW580.66 g/mol
LogP9.80
Rot. Bonds17

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

1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 17003275) has the molecular formula C33H46BrN3O and a molecular weight of 580.66 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID17003275
Molecular FormulaC33H46BrN3O
Molecular Weight580.66 g/mol
Exact Mass579.28
IUPAC Name1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21
InChIInChI=1S/C33H46BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-36-31-23-18-16-21-29(31)35-33(36)27-25-32(38)37(26-27)30-22-17-15-20-28(30)34/h15-18,20-23,27H,2-14,19,24-26H2,1H3
InChIKeyGDCFSVSWARPBBE-UHFFFAOYSA-N
XLogP9.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 59.80
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

4-(1-dodecylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003416
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40692501
1-(2-methoxyphenyl)-4-(1-tetradecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4754533
(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698811
1-(2-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003355
(4R)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698809
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249
1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17004183
(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-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889124
1-(4-chlorophenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889044

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one (CID 17003275) is 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCCCCCCCCCCn1c(C2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21.
What is the InChIKey of 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is GDCFSVSWARPBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-36-31-23-18-16-21-29(31)35-33(36)27-25-32(38)37(26-27)30-22-17-15-20-28(30)34/h15-18,20-23,27H,2-14,19,24-26H2,1H3.
What are the key properties of 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 580.66 g/mol, XLogP of 9.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 17003275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).