ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate

C25H29N3O3 — CID 40841172

IUPACethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESCCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)OCC)CC2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-3-5-8-18-11-13-20(14-12-18)27-16-19(15-23(27)29)25-26-21-9-6-7-10-22(21)28(25)17-24(30)31-4-2/h6-7,9-14,19H,3-5,8,15-17H2,1-2H3/t19-/m0/s1
InChIKeyOUKPFRNMSVWPDR-IBGZPJMESA-N
MW419.53 g/mol
LogP4.46
Rot. Bonds8

About ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate

ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate (PubChem CID 40841172) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
PubChem CID40841172
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
SMILESCCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)OCC)CC2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-3-5-8-18-11-13-20(14-12-18)27-16-19(15-23(27)29)25-26-21-9-6-7-10-22(21)28(25)17-24(30)31-4-2/h6-7,9-14,19H,3-5,8,15-17H2,1-2H3/t19-/m0/s1
InChIKeyOUKPFRNMSVWPDR-IBGZPJMESA-N
XLogP4.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40773738
N-butyl-2-[2-[1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-methylacetamide
CID 17005167
2-[2-[1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 17005169
ethyl 2-[2-[1-(3-bromophenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 17005883
1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005120
1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005083
N,N-diethyl-2-[2-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 17004510
1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005116
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 7080382
1-(4-methylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3841215
ethyl 2-[2-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate
CID 40698686
(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 94371555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate (CID 40841172) is ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate is CCCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)OCC)CC2=O)cc1.
What is the InChIKey of ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
The InChIKey is OUKPFRNMSVWPDR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-5-8-18-11-13-20(14-12-18)27-16-19(15-23(27)29)25-26-21-9-6-7-10-22(21)28(25)17-24(30)31-4-2/h6-7,9-14,19H,3-5,8,15-17H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate has a molecular weight of 419.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3S)-1-(4-butylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 40841172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).