N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide

C20H21ClN3O2+ — CID 2670112

IUPACN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C20H20ClN3O2/c1-23-8-10-24(11-9-23)17-7-6-15(21)13-16(17)22-20(25)19-12-14-4-2-3-5-18(14)26-19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/p+1
InChIKeySKMBNBYXZUAEQH-UHFFFAOYSA-O
MW370.86 g/mol
LogP2.67
Rot. Bonds3

About N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 2670112) has the molecular formula C20H21ClN3O2+ and a molecular weight of 370.86 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID2670112
Molecular FormulaC20H21ClN3O2+
Molecular Weight370.86 g/mol
Exact Mass370.13
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C20H20ClN3O2/c1-23-8-10-24(11-9-23)17-7-6-15(21)13-16(17)22-20(25)19-12-14-4-2-3-5-18(14)26-19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/p+1
InChIKeySKMBNBYXZUAEQH-UHFFFAOYSA-O
XLogP2.67
TPSA49.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 7922537
N-(5-amino-2-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 28692731
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 35355077
N-(2-amino-4-chlorophenyl)-1-benzofuran-2-carboxamide
CID 24697022
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-1-benzofuran-2-carboxamide
CID 26880925
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 110900182
7-bromo-N-(5-chloro-2-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 38910561
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
CID 7328887
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide
CID 2680095
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
CID 8933968

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide (CID 2670112) is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide is C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is SKMBNBYXZUAEQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN3O2/c1-23-8-10-24(11-9-23)17-7-6-15(21)13-16(17)22-20(25)19-12-14-4-2-3-5-18(14)26-19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/p+1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide?
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 370.86 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2670112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).