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

C20H32Cl2N4O2 — CID 67026062

IUPAC1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C20H30N4O2.2ClH/c1-4-23-18-8-6-5-7-17(18)22-19(23)20(26)24(12-14(2)3)16-9-15(13-25)10-21-11-16;;/h5-8,14-16,21,25H,4,9-13H2,1-3H3;2*1H/t15-,16+;;/m1../s1
InChIKeyDKEDKXDGUCPDSC-AFMFUHLNSA-N
MW431.41 g/mol
LogP2.97
Rot. Bonds6

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

1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (PubChem CID 67026062) has the molecular formula C20H32Cl2N4O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
PubChem CID67026062
Molecular FormulaC20H32Cl2N4O2
Molecular Weight431.41 g/mol
Exact Mass430.19
IUPAC Name1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C20H30N4O2.2ClH/c1-4-23-18-8-6-5-7-17(18)22-19(23)20(26)24(12-14(2)3)16-9-15(13-25)10-21-11-16;;/h5-8,14-16,21,25H,4,9-13H2,1-3H3;2*1H/t15-,16+;;/m1../s1
InChIKeyDKEDKXDGUCPDSC-AFMFUHLNSA-N
XLogP2.97
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-1-(2-phenylethyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321493
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321394
(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540
(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 70872445
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-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355190
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
N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide
CID 58355278
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The IUPAC name of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (CID 67026062) is 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The InChIKey is DKEDKXDGUCPDSC-AFMFUHLNSA-N. The full InChI is InChI=1S/C20H30N4O2.2ClH/c1-4-23-18-8-6-5-7-17(18)22-19(23)20(26)24(12-14(2)3)16-9-15(13-25)10-21-11-16;;/h5-8,14-16,21,25H,4,9-13H2,1-3H3;2*1H/t15-,16+;;/m1../s1.
What are the key properties of 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride has a molecular weight of 431.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67026062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).