ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate

C25H28N2O2 — CID 86681803

IUPACethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1
InChIInChI=1S/C25H28N2O2/c1-3-29-25(28)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-27(2)16-8-12-20-9-5-4-6-10-20/h4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3
InChIKeyQZDOXGKCURFYGF-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.99
Rot. Bonds9

About ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate

ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate (PubChem CID 86681803) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate
PubChem CID86681803
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Nameethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1
InChIInChI=1S/C25H28N2O2/c1-3-29-25(28)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-27(2)16-8-12-20-9-5-4-6-10-20/h4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3
InChIKeyQZDOXGKCURFYGF-UHFFFAOYSA-N
XLogP4.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate (CID 86681803) is ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1.
What is the InChIKey of ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate?
The InChIKey is QZDOXGKCURFYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-3-29-25(28)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-27(2)16-8-12-20-9-5-4-6-10-20/h4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3.
What are the key properties of ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate?
ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 86681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).