methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate

C21H26N2O2 — CID 1482082

IUPACmethyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-25-21(24)18-8-5-9-20(22)19(18)15-23-12-10-17(11-13-23)14-16-6-3-2-4-7-16/h2-9,17H,10-15,22H2,1H3
InChIKeyYWPACUKJYKRIDX-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate

methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate (PubChem CID 1482082) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate
PubChem CID1482082
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-25-21(24)18-8-5-9-20(22)19(18)15-23-12-10-17(11-13-23)14-16-6-3-2-4-7-16/h2-9,17H,10-15,22H2,1H3
InChIKeyYWPACUKJYKRIDX-UHFFFAOYSA-N
XLogP3.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-((2,3-dimethylphenyl)amino)benzoate
CID 71040
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
Methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1482212
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 10874762
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035
Methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
CID 69029375
Ethyl 3-[(2-methylbenzoyl)amino]benzoate
CID 835414
3-Amino-2-methylbenzoic acid methyl ester
CID 3801025
methyl 3-({[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)phenyl]carbonyl}amino)-4-methylbenzoate
CID 1321107
Methyl 2-{[4-(4-fluorophenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482209
Methyl 2-{[4-(2,6-dimethylphenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482211

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate (CID 1482082) is methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate is COC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate?
The InChIKey is YWPACUKJYKRIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-25-21(24)18-8-5-9-20(22)19(18)15-23-12-10-17(11-13-23)14-16-6-3-2-4-7-16/h2-9,17H,10-15,22H2,1H3.
What are the key properties of methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate?
methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate has a molecular weight of 338.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4-benzylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 1482082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).