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

C21H33N3O — CID 11934678

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N3O/c1-17-7-6-10-20(18(17)2)22-21(25)16-24-13-11-23(12-14-24)15-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t17-,18-,20+/m1/s1
InChIKeyYSPMEYRXPJZGEA-GGPKGHCWSA-N
MW343.51 g/mol
LogP2.75
Rot. Bonds5

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

2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11934678) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11934678
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N3O/c1-17-7-6-10-20(18(17)2)22-21(25)16-24-13-11-23(12-14-24)15-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t17-,18-,20+/m1/s1
InChIKeyYSPMEYRXPJZGEA-GGPKGHCWSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8902763
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750819
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150875
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
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542887
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 11929363
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11934678) is 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is YSPMEYRXPJZGEA-GGPKGHCWSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-7-6-10-20(18(17)2)22-21(25)16-24-13-11-23(12-14-24)15-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t17-,18-,20+/m1/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 343.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11934678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).