4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide

C22H33ClN4O2 — CID 112799549

IUPAC4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C22H33ClN4O2/c1-17(2)20(24-21(28)18-5-7-19(23)8-6-18)22(29)27-15-13-26(14-16-27)12-11-25-9-3-4-10-25/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,24,28)
InChIKeyLCJVTBIFASOVGS-UHFFFAOYSA-N
MW420.99 g/mol
LogP2.33
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide

4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 112799549) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
PubChem CID112799549
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C22H33ClN4O2/c1-17(2)20(24-21(28)18-5-7-19(23)8-6-18)22(29)27-15-13-26(14-16-27)12-11-25-9-3-4-10-25/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,24,28)
InChIKeyLCJVTBIFASOVGS-UHFFFAOYSA-N
XLogP2.33
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
2,4-dichloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 134016848
4-chloro-N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24598469
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
4-chloro-N-[3-methyl-1-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 60529436
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide (CID 112799549) is 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is LCJVTBIFASOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c1-17(2)20(24-21(28)18-5-7-19(23)8-6-18)22(29)27-15-13-26(14-16-27)12-11-25-9-3-4-10-25/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,24,28).
What are the key properties of 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 420.99 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 112799549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).