4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide

C22H28ClN4O2+ — CID 9254267

IUPAC4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C22H27ClN4O2/c1-16(2)15-20(25-21(28)17-3-5-18(23)6-4-17)22(29)27-13-11-26(12-14-27)19-7-9-24-10-8-19/h3-10,16,20H,11-15H2,1-2H3,(H,25,28)/p+1/t20-/m1/s1
InChIKeyWNSYGBKKLJFSHM-HXUWFJFHSA-O
MW415.95 g/mol
LogP2.65
Rot. Bonds6

About 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide

4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide (PubChem CID 9254267) has the molecular formula C22H28ClN4O2+ and a molecular weight of 415.95 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
PubChem CID9254267
Molecular FormulaC22H28ClN4O2+
Molecular Weight415.95 g/mol
Exact Mass415.19
IUPAC Name4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C22H27ClN4O2/c1-16(2)15-20(25-21(28)17-3-5-18(23)6-4-17)22(29)27-13-11-26(12-14-27)19-7-9-24-10-8-19/h3-10,16,20H,11-15H2,1-2H3,(H,25,28)/p+1/t20-/m1/s1
InChIKeyWNSYGBKKLJFSHM-HXUWFJFHSA-O
XLogP2.65
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 9254579
4-chloro-N-[(2R)-4-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 9152960
4-chloro-N-[4-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pentan-2-yl]benzamide
CID 55469448
2,4-dichloro-N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 112800513
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
4-chloro-N-[(2S)-4-methyl-1-[(2R)-2-methylmorpholin-4-yl]-1-oxopentan-2-yl]benzamide
CID 37034025
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9146696
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
4-chloro-N-[1-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 60572049
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351340
4-(4-chlorophenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-oxobutanamide
CID 110305687

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide (CID 9254267) is 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide is CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide?
The InChIKey is WNSYGBKKLJFSHM-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H27ClN4O2/c1-16(2)15-20(25-21(28)17-3-5-18(23)6-4-17)22(29)27-13-11-26(12-14-27)19-7-9-24-10-8-19/h3-10,16,20H,11-15H2,1-2H3,(H,25,28)/p+1/t20-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide?
4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide has a molecular weight of 415.95 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide is sourced from PubChem (CID 9254267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).