1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H33N3O2 — CID 17005481

IUPAC1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(OCCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C30H33N3O2/c1-22(2)24-13-15-26(16-14-24)35-18-8-17-33-28-12-7-6-11-27(28)31-30(33)25-19-29(34)32(21-25)20-23-9-4-3-5-10-23/h3-7,9-16,22,25H,8,17-21H2,1-2H3
InChIKeyJQYIWMVPRHLXIZ-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.14
Rot. Bonds9

About 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005481) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17005481
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(OCCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C30H33N3O2/c1-22(2)24-13-15-26(16-14-24)35-18-8-17-33-28-12-7-6-11-27(28)31-30(33)25-19-29(34)32(21-25)20-23-9-4-3-5-10-23/h3-7,9-16,22,25H,8,17-21H2,1-2H3
InChIKeyJQYIWMVPRHLXIZ-UHFFFAOYSA-N
XLogP6.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812843
(4R)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812840
1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242808
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813436
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005650
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005433
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002482
1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004267

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005481) is 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccc(OCCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is JQYIWMVPRHLXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-22(2)24-13-15-26(16-14-24)35-18-8-17-33-28-12-7-6-11-27(28)31-30(33)25-19-29(34)32(21-25)20-23-9-4-3-5-10-23/h3-7,9-16,22,25H,8,17-21H2,1-2H3.
What are the key properties of 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).