methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate

C17H25N3O3 — CID 120837370

IUPACmethyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC(C(=O)NCCN)C2)c1
InChIInChI=1S/C17H25N3O3/c1-23-17(22)14-5-2-4-13(10-14)11-20-9-3-6-15(12-20)16(21)19-8-7-18/h2,4-5,10,15H,3,6-9,11-12,18H2,1H3,(H,19,21)
InChIKeyAFDUCGMRGALVJF-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.76
Rot. Bonds6

About methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate

methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate (PubChem CID 120837370) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
PubChem CID120837370
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC(C(=O)NCCN)C2)c1
InChIInChI=1S/C17H25N3O3/c1-23-17(22)14-5-2-4-13(10-14)11-20-9-3-6-15(12-20)16(21)19-8-7-18/h2,4-5,10,15H,3,6-9,11-12,18H2,1H3,(H,19,21)
InChIKeyAFDUCGMRGALVJF-UHFFFAOYSA-N
XLogP0.76
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-[(3-methoxy-4-methylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120837238
N-(2-aminoethyl)-1-[(4-ethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119917061
N-(2-aminoethyl)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 119916692
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
N-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 119916886
N-(2-aminoethyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916653
N-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 63252374
N-(2-aminoethyl)-1-[(4-bromo-3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 81431674
N-(2-aminoethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidine-3-carboxamide
CID 120837331
N-(2-aminoethyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916674
(3S)-1-[(3-fluorophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 95138806
N-(2-aminoethyl)-1-[[4-(3-fluorophenoxy)phenyl]methyl]piperidine-3-carboxamide
CID 120837363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate (CID 120837370) is methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCCC(C(=O)NCCN)C2)c1.
What is the InChIKey of methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is AFDUCGMRGALVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-17(22)14-5-2-4-13(10-14)11-20-9-3-6-15(12-20)16(21)19-8-7-18/h2,4-5,10,15H,3,6-9,11-12,18H2,1H3,(H,19,21).
What are the key properties of methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate?
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 319.41 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 120837370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).