4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide

C18H22IN6O2+ — CID 4750046

IUPAC4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)n1
InChIInChI=1S/C18H21IN6O2/c1-23-12-13(19)16(22-23)17(26)21-18-20-14-4-2-3-5-15(14)25(18)7-6-24-8-10-27-11-9-24/h2-5,12H,6-11H2,1H3,(H,20,21,26)/p+1
InChIKeyRDWAJVHVWNRDNV-UHFFFAOYSA-O
MW481.32 g/mol
LogP0.54
Rot. Bonds5

About 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide

4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide (PubChem CID 4750046) has the molecular formula C18H22IN6O2+ and a molecular weight of 481.32 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
PubChem CID4750046
Molecular FormulaC18H22IN6O2+
Molecular Weight481.32 g/mol
Exact Mass481.08
IUPAC Name4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)n1
InChIInChI=1S/C18H21IN6O2/c1-23-12-13(19)16(22-23)17(26)21-18-20-14-4-2-3-5-15(14)25(18)7-6-24-8-10-27-11-9-24/h2-5,12H,6-11H2,1H3,(H,20,21,26)/p+1
InChIKeyRDWAJVHVWNRDNV-UHFFFAOYSA-O
XLogP0.54
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 1028481
4-chloro-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 17026881
N-[1-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-2-yl]acetamide
CID 5085536
N-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-amine
CID 7342816
4-chloro-2-ethyl-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]-1H-pyrazol-2-ium-5-carboxamide
CID 3283337
N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 1019747
N-(1-ethylbenzimidazol-2-yl)-2-iodobenzamide
CID 27897993
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959274
4-iodo-1-methyl-N-(1-methylpyrazol-3-yl)pyrazole-3-carboxamide
CID 19262071
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19475551
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-2-phenoxypropanamide
CID 56725089
2-(4-chlorophenyl)-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]acetamide
CID 39734554

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide (CID 4750046) is 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)n1.
What is the InChIKey of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is RDWAJVHVWNRDNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21IN6O2/c1-23-12-13(19)16(22-23)17(26)21-18-20-14-4-2-3-5-15(14)25(18)7-6-24-8-10-27-11-9-24/h2-5,12H,6-11H2,1H3,(H,20,21,26)/p+1.
What are the key properties of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 481.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 4750046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).