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

C31H35N3O2 — CID 16964635

IUPAC1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccccc1OCCCn1c(C2CC(=O)N(C(C)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C31H35N3O2/c1-22(2)26-14-7-10-17-29(26)36-19-11-18-33-28-16-9-8-15-27(28)32-31(33)25-20-30(35)34(21-25)23(3)24-12-5-4-6-13-24/h4-10,12-17,22-23,25H,11,18-21H2,1-3H3
InChIKeyKILHNVRHNWSRTH-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.71
Rot. Bonds9

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

1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964635) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID16964635
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccccc1OCCCn1c(C2CC(=O)N(C(C)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C31H35N3O2/c1-22(2)26-14-7-10-17-29(26)36-19-11-18-33-28-16-9-8-15-27(28)32-31(33)25-20-30(35)34(21-25)23(3)24-12-5-4-6-13-24/h4-10,12-17,22-23,25H,11,18-21H2,1-3H3
InChIKeyKILHNVRHNWSRTH-UHFFFAOYSA-N
XLogP6.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964635) is 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccccc1OCCCn1c(C2CC(=O)N(C(C)c3ccccc3)C2)nc2ccccc21.
What is the InChIKey of 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is KILHNVRHNWSRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22(2)26-14-7-10-17-29(26)36-19-11-18-33-28-16-9-8-15-27(28)32-31(33)25-20-30(35)34(21-25)23(3)24-12-5-4-6-13-24/h4-10,12-17,22-23,25H,11,18-21H2,1-3H3.
What are the key properties of 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).