N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride

C31H40ClN5O4 — CID 68988653

IUPACN-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride
SMILESCCOCC1(O)CCCCC1n1cnc(C(=O)N2CCNC[C@H]2CNC(=O)c2ccccc2)c1-c1ccccc1.Cl
InChIInChI=1S/C31H39N5O4.ClH/c1-2-40-21-31(39)16-10-9-15-26(31)36-22-34-27(28(36)23-11-5-3-6-12-23)30(38)35-18-17-32-19-25(35)20-33-29(37)24-13-7-4-8-14-24;/h3-8,11-14,22,25-26,32,39H,2,9-10,15-21H2,1H3,(H,33,37);1H/t25-,26?,31?;/m0./s1
InChIKeyNRFIYDJYESUUFY-RGINCZHCSA-N
MW582.15 g/mol
LogP3.70
Rot. Bonds9

About N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride

N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride (PubChem CID 68988653) has the molecular formula C31H40ClN5O4 and a molecular weight of 582.15 g/mol. Its IUPAC name is N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride
PubChem CID68988653
Molecular FormulaC31H40ClN5O4
Molecular Weight582.15 g/mol
Exact Mass581.28
IUPAC NameN-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride
SMILESCCOCC1(O)CCCCC1n1cnc(C(=O)N2CCNC[C@H]2CNC(=O)c2ccccc2)c1-c1ccccc1.Cl
InChIInChI=1S/C31H39N5O4.ClH/c1-2-40-21-31(39)16-10-9-15-26(31)36-22-34-27(28(36)23-11-5-3-6-12-23)30(38)35-18-17-32-19-25(35)20-33-29(37)24-13-7-4-8-14-24;/h3-8,11-14,22,25-26,32,39H,2,9-10,15-21H2,1H3,(H,33,37);1H/t25-,26?,31?;/m0./s1
InChIKeyNRFIYDJYESUUFY-RGINCZHCSA-N
XLogP3.70
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.15
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68988968
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988507
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68989321
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988578
4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072
1-[3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethylamino]phenyl]ethanone
CID 68990979
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone
CID 68988628
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone
CID 68989612
[1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 68990435
methyl 3-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]thiophene-2-carboxylate;hydrochloride
CID 68986835
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone
CID 68986783
[(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68991534

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride (CID 68988653) is N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride is CCOCC1(O)CCCCC1n1cnc(C(=O)N2CCNC[C@H]2CNC(=O)c2ccccc2)c1-c1ccccc1.Cl.
What is the InChIKey of N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride?
The InChIKey is NRFIYDJYESUUFY-RGINCZHCSA-N. The full InChI is InChI=1S/C31H39N5O4.ClH/c1-2-40-21-31(39)16-10-9-15-26(31)36-22-34-27(28(36)23-11-5-3-6-12-23)30(38)35-18-17-32-19-25(35)20-33-29(37)24-13-7-4-8-14-24;/h3-8,11-14,22,25-26,32,39H,2,9-10,15-21H2,1H3,(H,33,37);1H/t25-,26?,31?;/m0./s1.
What are the key properties of N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride?
N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride has a molecular weight of 582.15 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 68988653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).