N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride

C26H36Cl2N4O2 — CID 67321493

IUPACN-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CCc1ccccc1)[C@@H]1CNC[C@H](CO)C1.Cl.Cl
InChIInChI=1S/C26H34N4O2.2ClH/c1-19(2)17-30(22-14-21(18-31)15-27-16-22)26(32)25-28-23-10-6-7-11-24(23)29(25)13-12-20-8-4-3-5-9-20;;/h3-11,19,21-22,27,31H,12-18H2,1-2H3;2*1H/t21-,22+;;/m1../s1
InChIKeyILYAFUDNFIYXLZ-ZZYOSWMOSA-N
MW507.51 g/mol
LogP4.19
Rot. Bonds8

About N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride

N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride (PubChem CID 67321493) has the molecular formula C26H36Cl2N4O2 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride
PubChem CID67321493
Molecular FormulaC26H36Cl2N4O2
Molecular Weight507.51 g/mol
Exact Mass506.22
IUPAC NameN-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CCc1ccccc1)[C@@H]1CNC[C@H](CO)C1.Cl.Cl
InChIInChI=1S/C26H34N4O2.2ClH/c1-19(2)17-30(22-14-21(18-31)15-27-16-22)26(32)25-28-23-10-6-7-11-24(23)29(25)13-12-20-8-4-3-5-9-20;;/h3-11,19,21-22,27,31H,12-18H2,1-2H3;2*1H/t21-,22+;;/m1../s1
InChIKeyILYAFUDNFIYXLZ-ZZYOSWMOSA-N
XLogP4.19
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride (CID 67321493) is N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride is CC(C)CN(C(=O)c1nc2ccccc2n1CCc1ccccc1)[C@@H]1CNC[C@H](CO)C1.Cl.Cl.
What is the InChIKey of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride?
The InChIKey is ILYAFUDNFIYXLZ-ZZYOSWMOSA-N. The full InChI is InChI=1S/C26H34N4O2.2ClH/c1-19(2)17-30(22-14-21(18-31)15-27-16-22)26(32)25-28-23-10-6-7-11-24(23)29(25)13-12-20-8-4-3-5-9-20;;/h3-11,19,21-22,27,31H,12-18H2,1-2H3;2*1H/t21-,22+;;/m1../s1.
What are the key properties of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride?
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride has a molecular weight of 507.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67321493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).