ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate

C17H22N4O3 — CID 110772928

IUPACethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C17H22N4O3/c1-3-24-17(23)21-8-6-20(7-9-21)16(22)11-13-4-5-15-14(10-13)18-12-19(15)2/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyJKFANNPWKNUAJR-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.42
Rot. Bonds3

About ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110772928) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID110772928
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C17H22N4O3/c1-3-24-17(23)21-8-6-20(7-9-21)16(22)11-13-4-5-15-14(10-13)18-12-19(15)2/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyJKFANNPWKNUAJR-UHFFFAOYSA-N
XLogP1.42
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110803452
2-(1-methylbenzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772869
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1-methylbenzimidazol-5-yl)ethanone
CID 110801719
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
(2-oxo-2-pyrrolidin-1-ylethyl) 1-methylbenzimidazole-5-carboxylate
CID 75388003
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
ethyl N-methyl-N-(1-methylbenzimidazol-5-yl)carbamate
CID 110869320
N-[2-(1-methylbenzimidazol-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110791656

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate (CID 110772928) is ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is JKFANNPWKNUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-24-17(23)21-8-6-20(7-9-21)16(22)11-13-4-5-15-14(10-13)18-12-19(15)2/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110772928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).