methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate

C23H27NO5 — CID 144974027

IUPACmethyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCCCC2Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C23H27NO5/c1-29-23(28)17-8-6-15(7-9-17)14-24-22(27)21-5-3-2-4-18(21)10-16-11-19(25)13-20(26)12-16/h6-9,11-13,18,21,25-26H,2-5,10,14H2,1H3,(H,24,27)
InChIKeyXVTBXTDEYPAMPY-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate

methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate (PubChem CID 144974027) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
PubChem CID144974027
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCCCC2Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C23H27NO5/c1-29-23(28)17-8-6-15(7-9-17)14-24-22(27)21-5-3-2-4-18(21)10-16-11-19(25)13-20(26)12-16/h6-9,11-13,18,21,25-26H,2-5,10,14H2,1H3,(H,24,27)
InChIKeyXVTBXTDEYPAMPY-UHFFFAOYSA-N
XLogP3.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2-benzylcyclohexanecarbonyl)amino]methyl]benzoate
CID 118562025
methyl 4-[[[2-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562041
methyl 4-[[[2-[(3-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate
CID 118562064
4-[[[2-[(3-hydroxy-5-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 144974031
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 118562102
2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 161394271
methyl 4-[[(4-aminooxolane-3-carbonyl)amino]methyl]benzoate
CID 66237277
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate (CID 144974027) is methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CCCCC2Cc2cc(O)cc(O)c2)cc1.
What is the InChIKey of methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate?
The InChIKey is XVTBXTDEYPAMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-29-23(28)17-8-6-15(7-9-17)14-24-22(27)21-5-3-2-4-18(21)10-16-11-19(25)13-20(26)12-16/h6-9,11-13,18,21,25-26H,2-5,10,14H2,1H3,(H,24,27).
What are the key properties of methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate?
methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate has a molecular weight of 397.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(3,5-dihydroxyphenyl)methyl]cyclohexanecarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 144974027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).