N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C22H37ClN4O2+2 — CID 8800263

IUPACN-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)CCC[C@H](C)NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H35ClN4O2/c1-17(2)7-6-8-18(3)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-20-10-5-4-9-19(20)23/h4-5,9-10,17-18H,6-8,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t18-/m0/s1
InChIKeyLHJMMTTUDHRHHW-SFHVURJKSA-P
MW425.02 g/mol
LogP0.39
Rot. Bonds10

About N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8800263) has the molecular formula C22H37ClN4O2+2 and a molecular weight of 425.02 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8800263
Molecular FormulaC22H37ClN4O2+2
Molecular Weight425.02 g/mol
Exact Mass424.26
IUPAC NameN-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)CCC[C@H](C)NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H35ClN4O2/c1-17(2)7-6-8-18(3)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-20-10-5-4-9-19(20)23/h4-5,9-10,17-18H,6-8,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t18-/m0/s1
InChIKeyLHJMMTTUDHRHHW-SFHVURJKSA-P
XLogP0.39
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434468
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434392
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5077271
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(2-chlorophenyl)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434400
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8800263) is N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)CCC[C@H](C)NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is LHJMMTTUDHRHHW-SFHVURJKSA-P. The full InChI is InChI=1S/C22H35ClN4O2/c1-17(2)7-6-8-18(3)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-20-10-5-4-9-19(20)23/h4-5,9-10,17-18H,6-8,11-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t18-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 425.02 g/mol, XLogP of 0.39, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8800263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).