(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one

C25H31N3O2 — CID 40698811

IUPAC(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCn1c([C@H]2CC(=O)N(c3ccccc3OCC)C2)nc2ccccc21
InChIInChI=1S/C25H31N3O2/c1-3-5-6-11-16-27-21-13-8-7-12-20(21)26-25(27)19-17-24(29)28(18-19)22-14-9-10-15-23(22)30-4-2/h7-10,12-15,19H,3-6,11,16-18H2,1-2H3/t19-/m0/s1
InChIKeyIBRYXTLWIYIRDY-IBGZPJMESA-N
MW405.54 g/mol
LogP5.54
Rot. Bonds9

About (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one

(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 40698811) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID40698811
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCn1c([C@H]2CC(=O)N(c3ccccc3OCC)C2)nc2ccccc21
InChIInChI=1S/C25H31N3O2/c1-3-5-6-11-16-27-21-13-8-7-12-20(21)26-25(27)19-17-24(29)28(18-19)22-14-9-10-15-23(22)30-4-2/h7-10,12-15,19H,3-6,11,16-18H2,1-2H3/t19-/m0/s1
InChIKeyIBRYXTLWIYIRDY-IBGZPJMESA-N
XLogP5.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.54
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-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698809
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40698817
1-(2-methoxyphenyl)-4-(1-tetradecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4754533
1-(2-ethoxyphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003765
(4S)-1-(2-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7220273
1-(2-ethoxyphenyl)-4-[1-(4-naphthalen-2-yloxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889360
1-(2-ethoxyphenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889343
4-(1-dodecylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003416
1-(2-bromophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17003275
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40692501
(4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40964397
4-(1-decylbenzimidazol-2-yl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 17003811

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one (CID 40698811) is (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCn1c([C@H]2CC(=O)N(c3ccccc3OCC)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is IBRYXTLWIYIRDY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-5-6-11-16-27-21-13-8-7-12-20(21)26-25(27)19-17-24(29)28(18-19)22-14-9-10-15-23(22)30-4-2/h7-10,12-15,19H,3-6,11,16-18H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one?
(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 40698811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).