ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate

C20H29N3O4 — CID 58878844

IUPACethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2ncn(CCC(C)(C)NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H29N3O4/c1-7-26-17(24)14-8-9-15-16(12-14)23(13-21-15)11-10-20(5,6)22-18(25)27-19(2,3)4/h8-9,12-13H,7,10-11H2,1-6H3,(H,22,25)
InChIKeyCUSPYFFZNKKQRY-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.91
Rot. Bonds6

About ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate

ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate (PubChem CID 58878844) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate
PubChem CID58878844
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2ncn(CCC(C)(C)NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H29N3O4/c1-7-26-17(24)14-8-9-15-16(12-14)23(13-21-15)11-10-20(5,6)22-18(25)27-19(2,3)4/h8-9,12-13H,7,10-11H2,1-6H3,(H,22,25)
InChIKeyCUSPYFFZNKKQRY-UHFFFAOYSA-N
XLogP3.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate (CID 58878844) is ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2ncn(CCC(C)(C)NC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate?
The InChIKey is CUSPYFFZNKKQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-7-26-17(24)14-8-9-15-16(12-14)23(13-21-15)11-10-20(5,6)22-18(25)27-19(2,3)4/h8-9,12-13H,7,10-11H2,1-6H3,(H,22,25).
What are the key properties of ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate?
ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58878844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).