(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride

C24H33Cl2N3O — CID 140553000

IUPAC(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride
SMILESCc1cc(CN[C@H](CO)CC2CCCCC2)ccc1-c1ccc2nc[nH]c2c1.Cl.Cl
InChIInChI=1S/C24H31N3O.2ClH/c1-17-11-19(14-25-21(15-28)12-18-5-3-2-4-6-18)7-9-22(17)20-8-10-23-24(13-20)27-16-26-23;;/h7-11,13,16,18,21,25,28H,2-6,12,14-15H2,1H3,(H,26,27);2*1H/t21-;;/m0../s1
InChIKeyZNXVHCMAZBYRQH-FGJQBABTSA-N
MW450.45 g/mol
LogP5.80
Rot. Bonds7

About (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride

(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride (PubChem CID 140553000) has the molecular formula C24H33Cl2N3O and a molecular weight of 450.45 g/mol. Its IUPAC name is (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride
PubChem CID140553000
Molecular FormulaC24H33Cl2N3O
Molecular Weight450.45 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride
SMILESCc1cc(CN[C@H](CO)CC2CCCCC2)ccc1-c1ccc2nc[nH]c2c1.Cl.Cl
InChIInChI=1S/C24H31N3O.2ClH/c1-17-11-19(14-25-21(15-28)12-18-5-3-2-4-6-18)7-9-22(17)20-8-10-23-24(13-20)27-16-26-23;;/h7-11,13,16,18,21,25,28H,2-6,12,14-15H2,1H3,(H,26,27);2*1H/t21-;;/m0../s1
InChIKeyZNXVHCMAZBYRQH-FGJQBABTSA-N
XLogP5.80
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride with MolForge

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Related Compounds

[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
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2-[[4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethanol
CID 170535626
US10414734, Example 2-19
CID 135221590
1-(2-Hydroxyethyl)-3-(2,4,6-trimethylbenzyl)benzimidazolium chloride
CID 138858180
US10981917, Example 55
CID 135304187
US10981917, Example 169
CID 142411727
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CID 22599154
[6-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]-1H-benzimidazol-2-yl]methanol
CID 95216355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride?
The IUPAC name of (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride (CID 140553000) is (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride.
What is the SMILES notation for (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride?
The canonical SMILES for (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride is Cc1cc(CN[C@H](CO)CC2CCCCC2)ccc1-c1ccc2nc[nH]c2c1.Cl.Cl.
What is the InChIKey of (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride?
The InChIKey is ZNXVHCMAZBYRQH-FGJQBABTSA-N. The full InChI is InChI=1S/C24H31N3O.2ClH/c1-17-11-19(14-25-21(15-28)12-18-5-3-2-4-6-18)7-9-22(17)20-8-10-23-24(13-20)27-16-26-23;;/h7-11,13,16,18,21,25,28H,2-6,12,14-15H2,1H3,(H,26,27);2*1H/t21-;;/m0../s1.
What are the key properties of (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride?
(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride has a molecular weight of 450.45 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride is sourced from PubChem (CID 140553000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).