N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide

C17H27ClN3O+ — CID 8933968

IUPACN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CC(C)(C)C)CC1
InChIInChI=1S/C17H26ClN3O/c1-17(2,3)12-16(22)19-14-11-13(18)5-6-15(14)21-9-7-20(4)8-10-21/h5-6,11H,7-10,12H2,1-4H3,(H,19,22)/p+1
InChIKeyJOXQWMUQTPPERJ-UHFFFAOYSA-O
MW324.88 g/mol
LogP2.05
Rot. Bonds3

About N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide (PubChem CID 8933968) has the molecular formula C17H27ClN3O+ and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
PubChem CID8933968
Molecular FormulaC17H27ClN3O+
Molecular Weight324.88 g/mol
Exact Mass324.18
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CC(C)(C)C)CC1
InChIInChI=1S/C17H26ClN3O/c1-17(2,3)12-16(22)19-14-11-13(18)5-6-15(14)21-9-7-20(4)8-10-21/h5-6,11H,7-10,12H2,1-4H3,(H,19,22)/p+1
InChIKeyJOXQWMUQTPPERJ-UHFFFAOYSA-O
XLogP2.05
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
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]-2-(3-methylphenoxy)acetamide
CID 7551877
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2572355
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 2125109
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
N-(2,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 884679
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2670112
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxyacetamide
CID 47108337
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide
CID 7775022
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3,3-dimethylbutanamide
CID 46070651

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide (CID 8933968) is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide is C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is JOXQWMUQTPPERJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26ClN3O/c1-17(2,3)12-16(22)19-14-11-13(18)5-6-15(14)21-9-7-20(4)8-10-21/h5-6,11H,7-10,12H2,1-4H3,(H,19,22)/p+1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide?
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 324.88 g/mol, XLogP of 2.05, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 8933968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).