N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride

C25H40ClN3O3 — CID 67792979

IUPACN'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride
SMILESC[C@H]1CN(CCN(C(=O)CCC(N)=O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1.Cl
InChIInChI=1S/C25H39N3O3.ClH/c1-19-18-27(14-13-25(19,2)20-7-6-10-22(29)17-20)15-16-28(21-8-4-3-5-9-21)24(31)12-11-23(26)30;/h6-7,10,17,19,21,29H,3-5,8-9,11-16,18H2,1-2H3,(H2,26,30);1H/t19-,25-;/m0./s1
InChIKeyJIXISIPZMQDWMM-FEINMWSASA-N
MW466.07 g/mol
LogP3.84
Rot. Bonds8

About N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride

N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride (PubChem CID 67792979) has the molecular formula C25H40ClN3O3 and a molecular weight of 466.07 g/mol. Its IUPAC name is N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride.

Molecular Properties

Compound NameN'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride
PubChem CID67792979
Molecular FormulaC25H40ClN3O3
Molecular Weight466.07 g/mol
Exact Mass465.28
IUPAC NameN'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride
SMILESC[C@H]1CN(CCN(C(=O)CCC(N)=O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1.Cl
InChIInChI=1S/C25H39N3O3.ClH/c1-19-18-27(14-13-25(19,2)20-7-6-10-22(29)17-20)15-16-28(21-8-4-3-5-9-21)24(31)12-11-23(26)30;/h6-7,10,17,19,21,29H,3-5,8-9,11-16,18H2,1-2H3,(H2,26,30);1H/t19-,25-;/m0./s1
InChIKeyJIXISIPZMQDWMM-FEINMWSASA-N
XLogP3.84
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.07
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride?
The IUPAC name of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride (CID 67792979) is N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride.
What is the SMILES notation for N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride?
The canonical SMILES for N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride is C[C@H]1CN(CCN(C(=O)CCC(N)=O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1.Cl.
What is the InChIKey of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride?
The InChIKey is JIXISIPZMQDWMM-FEINMWSASA-N. The full InChI is InChI=1S/C25H39N3O3.ClH/c1-19-18-27(14-13-25(19,2)20-7-6-10-22(29)17-20)15-16-28(21-8-4-3-5-9-21)24(31)12-11-23(26)30;/h6-7,10,17,19,21,29H,3-5,8-9,11-16,18H2,1-2H3,(H2,26,30);1H/t19-,25-;/m0./s1.
What are the key properties of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride?
N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride has a molecular weight of 466.07 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]butanediamide;hydrochloride is sourced from PubChem (CID 67792979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).