2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride

C21H31ClN4O2 — CID 118481083

IUPAC2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
SMILESCl.N#CCC(=O)NC1CCC(CCN2CCN(c3cccc(O)c3)CC2)CC1
InChIInChI=1S/C21H30N4O2.ClH/c22-10-8-21(27)23-18-6-4-17(5-7-18)9-11-24-12-14-25(15-13-24)19-2-1-3-20(26)16-19;/h1-3,16-18,26H,4-9,11-15H2,(H,23,27);1H
InChIKeyNBVGAQQYGMNQNX-UHFFFAOYSA-N
MW406.96 g/mol
LogP2.91
Rot. Bonds6

About 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride

2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride (PubChem CID 118481083) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
PubChem CID118481083
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
SMILESCl.N#CCC(=O)NC1CCC(CCN2CCN(c3cccc(O)c3)CC2)CC1
InChIInChI=1S/C21H30N4O2.ClH/c22-10-8-21(27)23-18-6-4-17(5-7-18)9-11-24-12-14-25(15-13-24)19-2-1-3-20(26)16-19;/h1-3,16-18,26H,4-9,11-15H2,(H,23,27);1H
InChIKeyNBVGAQQYGMNQNX-UHFFFAOYSA-N
XLogP2.91
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 24781656
2-ethoxy-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
CID 161309199
3-fluoro-N-[4-[2-[4-(3-methylsulfonylphenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 174589477
4-amino-N-[4-[2-[4-(3-propanoylphenyl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
CID 70956348
2-oxo-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanamide;hydrochloride
CID 90323221
N'-hydrazinylidene-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanediamide
CID 118486309
N-cyclopropyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 6468807
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
CID 166832836
N,2-bis[4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]cyclopentene-1-carboxamide
CID 140543052
N-(4-hydroxycyclohexyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 72879612
3-[4-[2-[4-(4-methoxybutylamino)cyclohexyl]ethyl]piperazin-1-yl]benzamide
CID 68811711
3-[4-(2-fluoroethyl)piperazin-1-yl]phenol
CID 11206864

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride (CID 118481083) is 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride is Cl.N#CCC(=O)NC1CCC(CCN2CCN(c3cccc(O)c3)CC2)CC1.
What is the InChIKey of 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride?
The InChIKey is NBVGAQQYGMNQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c22-10-8-21(27)23-18-6-4-17(5-7-18)9-11-24-12-14-25(15-13-24)19-2-1-3-20(26)16-19;/h1-3,16-18,26H,4-9,11-15H2,(H,23,27);1H.
What are the key properties of 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride?
2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 118481083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).