6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one

C17H26ClN3O3 — CID 142478651

IUPAC6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2c(Cl)cc(N)cc21
InChIInChI=1S/C17H26ClN3O3/c1-16(2,23)5-7-20-13-10-11(19)9-12(18)14(13)21(15(20)22)8-6-17(3,4)24/h9-10,23-24H,5-8,19H2,1-4H3
InChIKeyVKJGESLLIKYKDR-UHFFFAOYSA-N
MW355.87 g/mol
LogP2.36
Rot. Bonds6

About 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one

6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one (PubChem CID 142478651) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
PubChem CID142478651
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2c(Cl)cc(N)cc21
InChIInChI=1S/C17H26ClN3O3/c1-16(2,23)5-7-20-13-10-11(19)9-12(18)14(13)21(15(20)22)8-6-17(3,4)24/h9-10,23-24H,5-8,19H2,1-4H3
InChIKeyVKJGESLLIKYKDR-UHFFFAOYSA-N
XLogP2.36
TPSA93.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
The IUPAC name of 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one (CID 142478651) is 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one.
What is the SMILES notation for 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
The canonical SMILES for 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one is CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2c(Cl)cc(N)cc21.
What is the InChIKey of 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
The InChIKey is VKJGESLLIKYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-16(2,23)5-7-20-13-10-11(19)9-12(18)14(13)21(15(20)22)8-6-17(3,4)24/h9-10,23-24H,5-8,19H2,1-4H3.
What are the key properties of 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one?
6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one has a molecular weight of 355.87 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-chloro-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one is sourced from PubChem (CID 142478651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).