2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride

C24H30Cl3N5O — CID 68908197

IUPAC2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride
SMILESCc1c(-c2nc3ccc(CCN)cc3[nH]2)cnn1Cc1cc(Cl)ccc1OCC(C)C.Cl.Cl
InChIInChI=1S/C24H28ClN5O.2ClH/c1-15(2)14-31-23-7-5-19(25)11-18(23)13-30-16(3)20(12-27-30)24-28-21-6-4-17(8-9-26)10-22(21)29-24;;/h4-7,10-12,15H,8-9,13-14,26H2,1-3H3,(H,28,29);2*1H
InChIKeyOWBPDWNVTLXXIU-UHFFFAOYSA-N
MW510.90 g/mol
LogP5.82
Rot. Bonds8

About 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride

2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride (PubChem CID 68908197) has the molecular formula C24H30Cl3N5O and a molecular weight of 510.90 g/mol. Its IUPAC name is 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride
PubChem CID68908197
Molecular FormulaC24H30Cl3N5O
Molecular Weight510.90 g/mol
Exact Mass509.15
IUPAC Name2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride
SMILESCc1c(-c2nc3ccc(CCN)cc3[nH]2)cnn1Cc1cc(Cl)ccc1OCC(C)C.Cl.Cl
InChIInChI=1S/C24H28ClN5O.2ClH/c1-15(2)14-31-23-7-5-19(25)11-18(23)13-30-16(3)20(12-27-30)24-28-21-6-4-17(8-9-26)10-22(21)29-24;;/h4-7,10-12,15H,8-9,13-14,26H2,1-3H3,(H,28,29);2*1H
InChIKeyOWBPDWNVTLXXIU-UHFFFAOYSA-N
XLogP5.82
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol
CID 59786404
2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
CID 69241633
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 69242772
1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride
CID 69322666
2-[5-chloro-2-(2-methylpropoxy)phenyl]ethanamine
CID 60905190
2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
CID 59786349
[2-(5-chloro-2-fluorophenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004467
[2-(2,5-dichlorophenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004389
2-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanamine
CID 82304182
(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
CID 15605585
8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine
CID 123758916
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride?
The IUPAC name of 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride (CID 68908197) is 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride is Cc1c(-c2nc3ccc(CCN)cc3[nH]2)cnn1Cc1cc(Cl)ccc1OCC(C)C.Cl.Cl.
What is the InChIKey of 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride?
The InChIKey is OWBPDWNVTLXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O.2ClH/c1-15(2)14-31-23-7-5-19(25)11-18(23)13-30-16(3)20(12-27-30)24-28-21-6-4-17(8-9-26)10-22(21)29-24;;/h4-7,10-12,15H,8-9,13-14,26H2,1-3H3,(H,28,29);2*1H.
What are the key properties of 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride?
2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride has a molecular weight of 510.90 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 68908197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).