(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O2 — CID 40812843

IUPAC(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-21-12-14-24(15-13-21)33-17-7-16-31-26-11-6-5-10-25(26)29-28(31)23-18-27(32)30(20-23)19-22-8-3-2-4-9-22/h2-6,8-15,23H,7,16-20H2,1H3/t23-/m0/s1
InChIKeyBCJHMSRUXGQCJK-QHCPKHFHSA-N
MW439.56 g/mol
LogP5.33
Rot. Bonds8

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

(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40812843) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40812843
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-21-12-14-24(15-13-21)33-17-7-16-31-26-11-6-5-10-25(26)29-28(31)23-18-27(32)30(20-23)19-22-8-3-2-4-9-22/h2-6,8-15,23H,7,16-20H2,1H3/t23-/m0/s1
InChIKeyBCJHMSRUXGQCJK-QHCPKHFHSA-N
XLogP5.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.33
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

(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
1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005481
1-butyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16615154
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813436
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005801
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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40812843) is (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is BCJHMSRUXGQCJK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-21-12-14-24(15-13-21)33-17-7-16-31-26-11-6-5-10-25(26)29-28(31)23-18-27(32)30(20-23)19-22-8-3-2-4-9-22/h2-6,8-15,23H,7,16-20H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40812843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).