(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide

C23H37ClN4O2+2 — CID 11933527

IUPAC(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C23H35ClN4O2/c1-16-7-6-10-20(17(16)2)26-23(30)18(3)28-13-11-27(12-14-28)15-22(29)25-21-9-5-4-8-19(21)24/h4-5,8-9,16-18,20H,6-7,10-15H2,1-3H3,(H,25,29)(H,26,30)/p+2/t16-,17+,18+,20+/m0/s1
InChIKeyAXBIYDRXYLWYFG-JRBPQWBISA-P
MW437.03 g/mol
LogP0.39
Rot. Bonds6

About (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide

(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11933527) has the molecular formula C23H37ClN4O2+2 and a molecular weight of 437.03 g/mol. Its IUPAC name is (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11933527
Molecular FormulaC23H37ClN4O2+2
Molecular Weight437.03 g/mol
Exact Mass436.26
IUPAC Name(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C23H35ClN4O2/c1-16-7-6-10-20(17(16)2)26-23(30)18(3)28-13-11-27(12-14-28)15-22(29)25-21-9-5-4-8-19(21)24/h4-5,8-9,16-18,20H,6-7,10-15H2,1-3H3,(H,25,29)(H,26,30)/p+2/t16-,17+,18+,20+/m0/s1
InChIKeyAXBIYDRXYLWYFG-JRBPQWBISA-P
XLogP0.39
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.03
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11935793
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
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11933527) is (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is AXBIYDRXYLWYFG-JRBPQWBISA-P. The full InChI is InChI=1S/C23H35ClN4O2/c1-16-7-6-10-20(17(16)2)26-23(30)18(3)28-13-11-27(12-14-28)15-22(29)25-21-9-5-4-8-19(21)24/h4-5,8-9,16-18,20H,6-7,10-15H2,1-3H3,(H,25,29)(H,26,30)/p+2/t16-,17+,18+,20+/m0/s1.
What are the key properties of (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 437.03 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11933527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).