(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol

C16H21Cl2N3O2 — CID 70145486

IUPAC(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C16H21Cl2N3O2/c1-8(2)19-16-20-12-6-10(17)11(18)7-13(12)21(16)9-3-4-14(22)15(23)5-9/h6-9,14-15,22-23H,3-5H2,1-2H3,(H,19,20)/t9-,14-,15+/m1/s1
InChIKeyFZFMRNVPUNDOLJ-ZWZTZDBGSA-N
MW358.27 g/mol
LogP3.61
Rot. Bonds3

About (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol

(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol (PubChem CID 70145486) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol
PubChem CID70145486
Molecular FormulaC16H21Cl2N3O2
Molecular Weight358.27 g/mol
Exact Mass357.10
IUPAC Name(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C16H21Cl2N3O2/c1-8(2)19-16-20-12-6-10(17)11(18)7-13(12)21(16)9-3-4-14(22)15(23)5-9/h6-9,14-15,22-23H,3-5H2,1-2H3,(H,19,20)/t9-,14-,15+/m1/s1
InChIKeyFZFMRNVPUNDOLJ-ZWZTZDBGSA-N
XLogP3.61
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol?
The IUPAC name of (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol (CID 70145486) is (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol is CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1CC[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol?
The InChIKey is FZFMRNVPUNDOLJ-ZWZTZDBGSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2/c1-8(2)19-16-20-12-6-10(17)11(18)7-13(12)21(16)9-3-4-14(22)15(23)5-9/h6-9,14-15,22-23H,3-5H2,1-2H3,(H,19,20)/t9-,14-,15+/m1/s1.
What are the key properties of (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol?
(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol has a molecular weight of 358.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol is sourced from PubChem (CID 70145486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).