2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide

C15H21ClFN3O — CID 117044920

IUPAC2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
SMILESCc1cc(Cl)c(C(=O)NCCC2CN(C)CCN2)cc1F
InChIInChI=1S/C15H21ClFN3O/c1-10-7-13(16)12(8-14(10)17)15(21)19-4-3-11-9-20(2)6-5-18-11/h7-8,11,18H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyJMMLARAUKWUTPK-UHFFFAOYSA-N
MW313.80 g/mol
LogP1.81
Rot. Bonds4

About 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide

2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide (PubChem CID 117044920) has the molecular formula C15H21ClFN3O and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
PubChem CID117044920
Molecular FormulaC15H21ClFN3O
Molecular Weight313.80 g/mol
Exact Mass313.14
IUPAC Name2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
SMILESCc1cc(Cl)c(C(=O)NCCC2CN(C)CCN2)cc1F
InChIInChI=1S/C15H21ClFN3O/c1-10-7-13(16)12(8-14(10)17)15(21)19-4-3-11-9-20(2)6-5-18-11/h7-8,11,18H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyJMMLARAUKWUTPK-UHFFFAOYSA-N
XLogP1.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
CID 117044847
2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379
2-chloro-5-fluoro-4-methyl-N-[(1-methylpiperazin-2-yl)methyl]benzamide
CID 117044917
2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide
CID 117044380
N-(2-aminoethyl)-2-chloro-4-fluoro-5-methylbenzamide
CID 119382876
N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
CID 117044369
2-chloro-4,5-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536489
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
5-chloro-2-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955212
5-chloro-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971959
1,5,6-trimethyl-2-oxo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyridine-3-carboxamide
CID 74231255
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
CID 154903172

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide (CID 117044920) is 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide is Cc1cc(Cl)c(C(=O)NCCC2CN(C)CCN2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide?
The InChIKey is JMMLARAUKWUTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O/c1-10-7-13(16)12(8-14(10)17)15(21)19-4-3-11-9-20(2)6-5-18-11/h7-8,11,18H,3-6,9H2,1-2H3,(H,19,21).
What are the key properties of 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide?
2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide has a molecular weight of 313.80 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide is sourced from PubChem (CID 117044920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).