1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O3 — CID 17002892

IUPAC1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccccc1OCCn1c(C2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O3/c1-4-34-26-11-7-8-12-27(26)35-16-15-31-25-10-6-5-9-23(25)30-29(31)22-18-28(33)32(19-22)24-14-13-20(2)17-21(24)3/h5-14,17,22H,4,15-16,18-19H2,1-3H3
InChIKeyKBMFSOXPOIEZHU-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.65
Rot. Bonds8

About 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17002892) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17002892
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccccc1OCCn1c(C2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O3/c1-4-34-26-11-7-8-12-27(26)35-16-15-31-25-10-6-5-9-23(25)30-29(31)22-18-28(33)32(19-22)24-14-13-20(2)17-21(24)3/h5-14,17,22H,4,15-16,18-19H2,1-3H3
InChIKeyKBMFSOXPOIEZHU-UHFFFAOYSA-N
XLogP5.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002887
1-(2,4-dimethylphenyl)-4-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002889
4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003431
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 17003746
1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003305
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002914
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
(4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40964397
1-(2-ethylphenyl)-4-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18888759
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17002892) is 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is CCOc1ccccc1OCCn1c(C2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is KBMFSOXPOIEZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-34-26-11-7-8-12-27(26)35-16-15-31-25-10-6-5-9-23(25)30-29(31)22-18-28(33)32(19-22)24-14-13-20(2)17-21(24)3/h5-14,17,22H,4,15-16,18-19H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17002892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).