methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

C16H20N4O3 — CID 110803344

IUPACmethyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESCCc1nc2ccc(C(=O)N3CCN(C(=O)OC)CC3)cc2[nH]1
InChIInChI=1S/C16H20N4O3/c1-3-14-17-12-5-4-11(10-13(12)18-14)15(21)19-6-8-20(9-7-19)16(22)23-2/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyXAGOMPFBJDODBP-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.65
Rot. Bonds2

About methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 110803344) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID110803344
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESCCc1nc2ccc(C(=O)N3CCN(C(=O)OC)CC3)cc2[nH]1
InChIInChI=1S/C16H20N4O3/c1-3-14-17-12-5-4-11(10-13(12)18-14)15(21)19-6-8-20(9-7-19)16(22)23-2/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyXAGOMPFBJDODBP-UHFFFAOYSA-N
XLogP1.65
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800078
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110814520
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518
2-ethyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 110765503
[4-(2-ethoxy-3H-benzimidazole-5-carbonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 136538502
1-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-one
CID 135163730
2-ethyl-N-(3-methoxypropyl)-3H-benzimidazole-5-carboxamide
CID 110765504
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033
1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
CID 82052672
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (CID 110803344) is methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is CCc1nc2ccc(C(=O)N3CCN(C(=O)OC)CC3)cc2[nH]1.
What is the InChIKey of methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is XAGOMPFBJDODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-14-17-12-5-4-11(10-13(12)18-14)15(21)19-6-8-20(9-7-19)16(22)23-2/h4-5,10H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110803344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).