3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid

C16H21N3O4 — CID 134560810

IUPAC3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CNC(=O)OC(C)(C)C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H21N3O4/c1-5-19-12-8-10(14(20)21)6-7-11(12)18-13(19)9-17-15(22)23-16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyQTYKARQKRZZBGR-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.78
Rot. Bonds4

About 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid

3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid (PubChem CID 134560810) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
PubChem CID134560810
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CNC(=O)OC(C)(C)C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H21N3O4/c1-5-19-12-8-10(14(20)21)6-7-11(12)18-13(19)9-17-15(22)23-16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyQTYKARQKRZZBGR-UHFFFAOYSA-N
XLogP2.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate
CID 123408111
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
CID 123368728
CID 123368728
ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
CID 122420304
tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate
CID 174972659
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
3-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 82770724
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid (CID 134560810) is 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid is CCn1c(CNC(=O)OC(C)(C)C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QTYKARQKRZZBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-5-19-12-8-10(14(20)21)6-7-11(12)18-13(19)9-17-15(22)23-16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,22)(H,20,21).
What are the key properties of 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid?
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134560810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).