methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

C21H21N3O2 — CID 175725105

IUPACmethyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN(Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H21N3O2/c1-26-21(25)19-11-7-13-23-20(19)16-24(14-17-8-3-2-4-9-17)15-18-10-5-6-12-22-18/h2-13H,14-16H2,1H3
InChIKeyGQPFFLPOKPBPJX-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 175725105) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
PubChem CID175725105
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN(Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H21N3O2/c1-26-21(25)19-11-7-13-23-20(19)16-24(14-17-8-3-2-4-9-17)15-18-10-5-6-12-22-18/h2-13H,14-16H2,1H3
InChIKeyGQPFFLPOKPBPJX-UHFFFAOYSA-N
XLogP3.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
CID 59434890
CID 59434890
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880
methyl 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]pyridine-3-carboxylate
CID 114198493
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-methoxymethanol
CID 134275040
methyl 2-[butyl(pyridin-2-ylmethyl)carbamoyl]benzoate
CID 42778769
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate
CID 134451171
4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (CID 175725105) is methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CN(Cc1ccccc1)Cc1ccccn1.
What is the InChIKey of methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is GQPFFLPOKPBPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-21(25)19-11-7-13-23-20(19)16-24(14-17-8-3-2-4-9-17)15-18-10-5-6-12-22-18/h2-13H,14-16H2,1H3.
What are the key properties of methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 175725105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).