ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate

C16H21N5O4 — CID 24761617

IUPACethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C16H21N5O4/c1-3-25-16(22)20-8-6-19(7-9-20)11-15-17-13-10-12(21(23)24)4-5-14(13)18(15)2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyZOFSYOAOMNFUIN-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 24761617) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID24761617
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Nameethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C16H21N5O4/c1-3-25-16(22)20-8-6-19(7-9-20)11-15-17-13-10-12(21(23)24)4-5-14(13)18(15)2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyZOFSYOAOMNFUIN-UHFFFAOYSA-N
XLogP1.76
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 24761610
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 46263509
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
CID 141237772
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
CID 155980491
4-[[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]methyl]-N-propylpiperazine-1-carboxamide
CID 20955781
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4970832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate (CID 24761617) is ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1.
What is the InChIKey of ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is ZOFSYOAOMNFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-3-25-16(22)20-8-6-19(7-9-20)11-15-17-13-10-12(21(23)24)4-5-14(13)18(15)2/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24761617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).