ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate

C22H32N4O5 — CID 122420304

IUPACethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(CNC(=O)OC(C)(C)C)n(CC)c2cc1N1CCOCC1
InChIInChI=1S/C22H32N4O5/c1-6-26-18-13-17(25-8-10-29-11-9-25)15(20(27)30-7-2)12-16(18)24-19(26)14-23-21(28)31-22(3,4)5/h12-13H,6-11,14H2,1-5H3,(H,23,28)
InChIKeyCDDGBYYCNSAUJB-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.09
Rot. Bonds6

About ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate (PubChem CID 122420304) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
PubChem CID122420304
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nameethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2nc(CNC(=O)OC(C)(C)C)n(CC)c2cc1N1CCOCC1
InChIInChI=1S/C22H32N4O5/c1-6-26-18-13-17(25-8-10-29-11-9-25)15(20(27)30-7-2)12-16(18)24-19(26)14-23-21(28)31-22(3,4)5/h12-13H,6-11,14H2,1-5H3,(H,23,28)
InChIKeyCDDGBYYCNSAUJB-UHFFFAOYSA-N
XLogP3.09
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate (CID 122420304) is ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate is CCOC(=O)c1cc2nc(CNC(=O)OC(C)(C)C)n(CC)c2cc1N1CCOCC1.
What is the InChIKey of ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate?
The InChIKey is CDDGBYYCNSAUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-6-26-18-13-17(25-8-10-29-11-9-25)15(20(27)30-7-2)12-16(18)24-19(26)14-23-21(28)31-22(3,4)5/h12-13H,6-11,14H2,1-5H3,(H,23,28).
What are the key properties of ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 122420304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).