(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O3 — CID 40813436

IUPAC(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1cccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1
InChIInChI=1S/C29H31N3O3/c1-34-24-12-9-13-25(19-24)35-17-8-7-16-32-27-15-6-5-14-26(27)30-29(32)23-18-28(33)31(21-23)20-22-10-3-2-4-11-22/h2-6,9-15,19,23H,7-8,16-18,20-21H2,1H3/t23-/m1/s1
InChIKeyDJWIHWXVEHRORV-HSZRJFAPSA-N
MW469.59 g/mol
LogP5.42
Rot. Bonds10

About (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40813436) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40813436
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1cccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1
InChIInChI=1S/C29H31N3O3/c1-34-24-12-9-13-25(19-24)35-17-8-7-16-32-27-15-6-5-14-26(27)30-29(32)23-18-28(33)31(21-23)20-22-10-3-2-4-11-22/h2-6,9-15,19,23H,7-8,16-18,20-21H2,1H3/t23-/m1/s1
InChIKeyDJWIHWXVEHRORV-HSZRJFAPSA-N
XLogP5.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
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-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
(4R)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812840
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812843
4-(1-decylbenzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242754
1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005481
1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004261
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005433
2-cyclopropyl-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996713

Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40813436) is (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1cccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is DJWIHWXVEHRORV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-34-24-12-9-13-25(19-24)35-17-8-7-16-32-27-15-6-5-14-26(27)30-29(32)23-18-28(33)31(21-23)20-22-10-3-2-4-11-22/h2-6,9-15,19,23H,7-8,16-18,20-21H2,1H3/t23-/m1/s1.
What are the key properties of (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).