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

C16H23ClN3O+ — CID 2680095

IUPACN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2CCC2)CC1
InChIInChI=1S/C16H22ClN3O/c1-19-7-9-20(10-8-19)15-6-5-13(17)11-14(15)18-16(21)12-3-2-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)/p+1
InChIKeyUOECJHRCEWJJJF-UHFFFAOYSA-O
MW308.83 g/mol
LogP1.41
Rot. Bonds3

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

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide (PubChem CID 2680095) has the molecular formula C16H23ClN3O+ and a molecular weight of 308.83 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide
PubChem CID2680095
Molecular FormulaC16H23ClN3O+
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2CCC2)CC1
InChIInChI=1S/C16H22ClN3O/c1-19-7-9-20(10-8-19)15-6-5-13(17)11-14(15)18-16(21)12-3-2-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)/p+1
InChIKeyUOECJHRCEWJJJF-UHFFFAOYSA-O
XLogP1.41
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]cyclohexanecarboxamide
CID 18082339
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
CID 8933968
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 30971775
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 113092391
N-(5-chloro-2-piperidin-1-ylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 16566635
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
(3R)-N-(5-chloro-2-piperidin-1-ylphenyl)-6-oxopiperidine-3-carboxamide
CID 97076746
(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide
CID 7775022
1-(4-chlorobenzoyl)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 112794351
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 2125109
N-(2-bromo-5-chlorophenyl)cyclobutanecarboxamide
CID 81272636
(3S)-3-N-(5-chloro-2-morpholin-4-ylphenyl)-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
CID 51955137

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide (CID 2680095) is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide is C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2CCC2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide?
The InChIKey is UOECJHRCEWJJJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClN3O/c1-19-7-9-20(10-8-19)15-6-5-13(17)11-14(15)18-16(21)12-3-2-4-12/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)/p+1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide?
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide has a molecular weight of 308.83 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 2680095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).