ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate

C30H38Cl2N4O4 — CID 158801987

IUPACethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(Cc3c(Cl)ccc(CNC(=O)OC(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C)CC1
InChIInChI=1S/C30H38Cl2N4O4/c1-7-39-28(37)21-14-23-25(16-24(21)36-12-10-18(2)11-13-36)35(6)26(34-23)15-20-22(31)9-8-19(27(20)32)17-33-29(38)40-30(3,4)5/h8-9,14,16,18H,7,10-13,15,17H2,1-6H3,(H,33,38)
InChIKeyOEWDCELLHUSHAJ-UHFFFAOYSA-N
MW589.56 g/mol
LogP6.91
Rot. Bonds7

About ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate

ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate (PubChem CID 158801987) has the molecular formula C30H38Cl2N4O4 and a molecular weight of 589.56 g/mol. Its IUPAC name is ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
PubChem CID158801987
Molecular FormulaC30H38Cl2N4O4
Molecular Weight589.56 g/mol
Exact Mass588.23
IUPAC Nameethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(Cc3c(Cl)ccc(CNC(=O)OC(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C)CC1
InChIInChI=1S/C30H38Cl2N4O4/c1-7-39-28(37)21-14-23-25(16-24(21)36-12-10-18(2)11-13-36)35(6)26(34-23)15-20-22(31)9-8-19(27(20)32)17-33-29(38)40-30(3,4)5/h8-9,14,16,18H,7,10-13,15,17H2,1-6H3,(H,33,38)
InChIKeyOEWDCELLHUSHAJ-UHFFFAOYSA-N
XLogP6.91
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate (CID 158801987) is ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate is CCOC(=O)c1cc2nc(Cc3c(Cl)ccc(CNC(=O)OC(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C)CC1.
What is the InChIKey of ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate?
The InChIKey is OEWDCELLHUSHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4/c1-7-39-28(37)21-14-23-25(16-24(21)36-12-10-18(2)11-13-36)35(6)26(34-23)15-20-22(31)9-8-19(27(20)32)17-33-29(38)40-30(3,4)5/h8-9,14,16,18H,7,10-13,15,17H2,1-6H3,(H,33,38).
What are the key properties of ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate?
ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate has a molecular weight of 589.56 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,6-dichloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 158801987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).