N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride

C23H38Cl2N4O3 — CID 67321394

IUPACN-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C23H36N4O3.2ClH/c1-17(2)15-27(19-12-18(16-28)13-24-14-19)23(29)22-25-20-8-4-5-9-21(20)26(22)10-6-7-11-30-3;;/h4-5,8-9,17-19,24,28H,6-7,10-16H2,1-3H3;2*1H/t18-,19+;;/m1../s1
InChIKeyUSIXFZHALFBFGL-QNCHGCKQSA-N
MW489.49 g/mol
LogP3.38
Rot. Bonds10

About N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride

N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (PubChem CID 67321394) has the molecular formula C23H38Cl2N4O3 and a molecular weight of 489.49 g/mol. Its IUPAC name is N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
PubChem CID67321394
Molecular FormulaC23H38Cl2N4O3
Molecular Weight489.49 g/mol
Exact Mass488.23
IUPAC NameN-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C23H36N4O3.2ClH/c1-17(2)15-27(19-12-18(16-28)13-24-14-19)23(29)22-25-20-8-4-5-9-21(20)26(22)10-6-7-11-30-3;;/h4-5,8-9,17-19,24,28H,6-7,10-16H2,1-3H3;2*1H/t18-,19+;;/m1../s1
InChIKeyUSIXFZHALFBFGL-QNCHGCKQSA-N
XLogP3.38
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321493
1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67026062
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
CID 169428466
N-[(3S,5R)-5-(7-azabicyclo[2.2.1]heptane-7-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 67321491
N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321031
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 59356616
methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 159970840
1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67320918
N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321154
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 59356589
N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 67320423

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (CID 67321394) is N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.Cl.Cl.
What is the InChIKey of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The InChIKey is USIXFZHALFBFGL-QNCHGCKQSA-N. The full InChI is InChI=1S/C23H36N4O3.2ClH/c1-17(2)15-27(19-12-18(16-28)13-24-14-19)23(29)22-25-20-8-4-5-9-21(20)26(22)10-6-7-11-30-3;;/h4-5,8-9,17-19,24,28H,6-7,10-16H2,1-3H3;2*1H/t18-,19+;;/m1../s1.
What are the key properties of N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride has a molecular weight of 489.49 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67321394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).