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

C16H20N4O3 — CID 110803452

IUPACmethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C16H20N4O3/c1-18-11-17-13-9-12(3-4-14(13)18)10-15(21)19-5-7-20(8-6-19)16(22)23-2/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyLEHIPKCZIQNLND-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.03
Rot. Bonds2

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

methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110803452) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID110803452
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C16H20N4O3/c1-18-11-17-13-9-12(3-4-14(13)18)10-15(21)19-5-7-20(8-6-19)16(22)23-2/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyLEHIPKCZIQNLND-UHFFFAOYSA-N
XLogP1.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110772928
2-(1-methylbenzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772869
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1-methylbenzimidazol-5-yl)ethanone
CID 110801719
methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110803448
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
methyl 3-[[2-(1-methylbenzimidazol-5-yl)acetyl]amino]benzoate
CID 110772985
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
N-[(1-methylbenzimidazol-5-yl)methyl]azetidine-3-carboxamide
CID 115158890
N-[2-(1-methylbenzimidazol-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110791656
4-(1-methylbenzimidazol-5-yl)butanehydrazide
CID 116843638
N-[2-(1-methylbenzimidazol-5-yl)ethyl]azetidine-3-carboxamide
CID 115159038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate (CID 110803452) is methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is LEHIPKCZIQNLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-18-11-17-13-9-12(3-4-14(13)18)10-15(21)19-5-7-20(8-6-19)16(22)23-2/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110803452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).