4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide

C20H27ClN6O+2 — CID 3283337

IUPAC4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide
SMILESCC[n+]1cc(Cl)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCCCC2)[nH]1
InChIInChI=1S/C20H25ClN6O/c1-2-26-14-15(21)18(24-26)19(28)23-20-22-16-8-4-5-9-17(16)27(20)13-12-25-10-6-3-7-11-25/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,23,28)/p+2
InChIKeyTTYAFCWZMOLMPW-UHFFFAOYSA-P
MW402.93 g/mol
LogP1.65
Rot. Bonds6

About 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide

4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide (PubChem CID 3283337) has the molecular formula C20H27ClN6O+2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide.

Molecular Properties

Compound Name4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide
PubChem CID3283337
Molecular FormulaC20H27ClN6O+2
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide
SMILESCC[n+]1cc(Cl)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCCCC2)[nH]1
InChIInChI=1S/C20H25ClN6O/c1-2-26-14-15(21)18(24-26)19(28)23-20-22-16-8-4-5-9-17(16)27(20)13-12-25-10-6-3-7-11-25/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,23,28)/p+2
InChIKeyTTYAFCWZMOLMPW-UHFFFAOYSA-P
XLogP1.65
TPSA71.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-2-yl]acetamide
CID 5085536
4-bromo-N-(1-ethylbenzimidazol-2-yl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide
CID 4745006
4-chloro-3-(methylsulfamoyl)-N-(1-propylbenzimidazol-2-yl)benzamide
CID 24628743
4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 4750046
2,6-difluoro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 17374527
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
1-propyl-N-(1-propylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 35535185
2-(4-ethylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 4106183
1-methyl-6-oxo-N-(1-propylbenzimidazol-2-yl)pyridazine-3-carboxamide
CID 4879642
2,5-dimethyl-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]furan-3-carboxamide
CID 35524627
2-chloro-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
CID 6611163

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide?
The IUPAC name of 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide (CID 3283337) is 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide.
What is the SMILES notation for 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide?
The canonical SMILES for 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide is CC[n+]1cc(Cl)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCCCC2)[nH]1.
What is the InChIKey of 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide?
The InChIKey is TTYAFCWZMOLMPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25ClN6O/c1-2-26-14-15(21)18(24-26)19(28)23-20-22-16-8-4-5-9-17(16)27(20)13-12-25-10-6-3-7-11-25/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,23,28)/p+2.
What are the key properties of 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide?
4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide is sourced from PubChem (CID 3283337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).