methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate

C21H24N2O4 — CID 119067850

IUPACmethyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C(=O)NCC2(O)CCCNC2)cc1
InChIInChI=1S/C21H24N2O4/c1-27-20(25)18-6-3-2-5-17(18)15-7-9-16(10-8-15)19(24)23-14-21(26)11-4-12-22-13-21/h2-3,5-10,22,26H,4,11-14H2,1H3,(H,23,24)
InChIKeyPDBIJVZXNJFIDS-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate

methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate (PubChem CID 119067850) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate
PubChem CID119067850
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C(=O)NCC2(O)CCCNC2)cc1
InChIInChI=1S/C21H24N2O4/c1-27-20(25)18-6-3-2-5-17(18)15-7-9-16(10-8-15)19(24)23-14-21(26)11-4-12-22-13-21/h2-3,5-10,22,26H,4,11-14H2,1H3,(H,23,24)
InChIKeyPDBIJVZXNJFIDS-UHFFFAOYSA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-fluoro-2-methoxyphenyl)-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzamide
CID 126432956
4-[4-(difluoromethoxy)phenyl]-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzamide
CID 125448120
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 119059858
ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
CID 126431731
4-(4,6-dimethoxypyrimidin-2-yl)-N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]benzamide
CID 126441939
N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]-4-(propylsulfamoyl)benzamide
CID 124756680
N-[(1-hydroxycyclobutyl)methyl]-2-phenylbenzamide
CID 111445443
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894
1-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-3-[3-(2-methoxyphenyl)phenyl]urea
CID 125163782
N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]-4-(5-methyl-1,3-benzoxazol-2-yl)benzamide
CID 126445459
4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid
CID 154905103
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
CID 114760745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate (CID 119067850) is methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(C(=O)NCC2(O)CCCNC2)cc1.
What is the InChIKey of methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate?
The InChIKey is PDBIJVZXNJFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-27-20(25)18-6-3-2-5-17(18)15-7-9-16(10-8-15)19(24)23-14-21(26)11-4-12-22-13-21/h2-3,5-10,22,26H,4,11-14H2,1H3,(H,23,24).
What are the key properties of methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate?
methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 119067850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).