1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O2 — CID 17005487

IUPAC1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1OCCCCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O2/c1-22-11-5-8-16-27(22)34-18-10-9-17-32-26-15-7-6-14-25(26)30-29(32)24-19-28(33)31(21-24)20-23-12-3-2-4-13-23/h2-8,11-16,24H,9-10,17-21H2,1H3
InChIKeyPTPNXXKGWAMHGE-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.72
Rot. Bonds9

About 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005487) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17005487
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1OCCCCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O2/c1-22-11-5-8-16-27(22)34-18-10-9-17-32-26-15-7-6-14-25(26)30-29(32)24-19-28(33)31(21-24)20-23-12-3-2-4-13-23/h2-8,11-16,24H,9-10,17-21H2,1H3
InChIKeyPTPNXXKGWAMHGE-UHFFFAOYSA-N
XLogP5.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.72
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-[(4-fluorophenyl)methyl]-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005590
(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813436
(4R)-1-benzyl-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814660
(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
(4R)-1-benzyl-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836280
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005433
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
(4R)-1-benzyl-4-[1-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902265
1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005685
(4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813447

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005487) is 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccccc1OCCCCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21.
What is the InChIKey of 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is PTPNXXKGWAMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-22-11-5-8-16-27(22)34-18-10-9-17-32-26-15-7-6-14-25(26)30-29(32)24-19-28(33)31(21-24)20-23-12-3-2-4-13-23/h2-8,11-16,24H,9-10,17-21H2,1H3.
What are the key properties of 1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.72, 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-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).