2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C22H33ClN4O2 — CID 9434265

IUPAC2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H33ClN4O2/c1-16-6-5-9-19(17(16)2)24-21(28)14-26-10-12-27(13-11-26)15-22(29)25-20-8-4-3-7-18(20)23/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1
InChIKeyHLZRUNDEBACENV-AOIWGVFYSA-N
MW420.99 g/mol
LogP2.84
Rot. Bonds6

About 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 9434265) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID9434265
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H33ClN4O2/c1-16-6-5-9-19(17(16)2)24-21(28)14-26-10-12-27(13-11-26)15-22(29)25-20-8-4-3-7-18(20)23/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1
InChIKeyHLZRUNDEBACENV-AOIWGVFYSA-N
XLogP2.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30626941
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11935793
N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9214799
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 30724296
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 45281379
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9434415
N-(2-chlorophenyl)-2-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799798
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (CID 9434265) is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is HLZRUNDEBACENV-AOIWGVFYSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c1-16-6-5-9-19(17(16)2)24-21(28)14-26-10-12-27(13-11-26)15-22(29)25-20-8-4-3-7-18(20)23/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1.
What are the key properties of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 420.99 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 9434265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).