6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid

C18H23ClN4O6 — CID 69251685

IUPAC6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(Cl)c(N)cc2n1C(=O)O
InChIInChI=1S/C18H23ClN4O6/c1-17(2,3)28-15(26)23(16(27)29-18(4,5)6)13-21-11-7-9(19)10(20)8-12(11)22(13)14(24)25/h7-8H,20H2,1-6H3,(H,24,25)
InChIKeyXHWIKPBKPUHKQK-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.47
Rot. Bonds1

About 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid

6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid (PubChem CID 69251685) has the molecular formula C18H23ClN4O6 and a molecular weight of 426.86 g/mol. Its IUPAC name is 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid
PubChem CID69251685
Molecular FormulaC18H23ClN4O6
Molecular Weight426.86 g/mol
Exact Mass426.13
IUPAC Name6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(Cl)c(N)cc2n1C(=O)O
InChIInChI=1S/C18H23ClN4O6/c1-17(2,3)28-15(26)23(16(27)29-18(4,5)6)13-21-11-7-9(19)10(20)8-12(11)22(13)14(24)25/h7-8H,20H2,1-6H3,(H,24,25)
InChIKeyXHWIKPBKPUHKQK-UHFFFAOYSA-N
XLogP4.47
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid?
The IUPAC name of 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid (CID 69251685) is 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid.
What is the SMILES notation for 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid?
The canonical SMILES for 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(Cl)c(N)cc2n1C(=O)O.
What is the InChIKey of 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid?
The InChIKey is XHWIKPBKPUHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O6/c1-17(2,3)28-15(26)23(16(27)29-18(4,5)6)13-21-11-7-9(19)10(20)8-12(11)22(13)14(24)25/h7-8H,20H2,1-6H3,(H,24,25).
What are the key properties of 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid?
6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid has a molecular weight of 426.86 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorobenzimidazole-1-carboxylic acid is sourced from PubChem (CID 69251685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).