ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate

C18H22N2O2 — CID 139608840

IUPACethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1CNCc1cccnc1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)10-9-16-7-3-4-8-17(16)14-20-13-15-6-5-11-19-12-15/h3-8,11-12,20H,2,9-10,13-14H2,1H3
InChIKeyDRHXAYVKFJOJFF-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.87
Rot. Bonds8

About ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate

ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate (PubChem CID 139608840) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate
PubChem CID139608840
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1CNCc1cccnc1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)10-9-16-7-3-4-8-17(16)14-20-13-15-6-5-11-19-12-15/h3-8,11-12,20H,2,9-10,13-14H2,1H3
InChIKeyDRHXAYVKFJOJFF-UHFFFAOYSA-N
XLogP2.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
N-[(2-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;oxalic acid
CID 17367682
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
3-[3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-2-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 67668126
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
2-[2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetic acid
CID 57411895
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
N-[(2-butoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 39369723
ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10645577

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate (CID 139608840) is ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate is CCOC(=O)CCc1ccccc1CNCc1cccnc1.
What is the InChIKey of ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate?
The InChIKey is DRHXAYVKFJOJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)10-9-16-7-3-4-8-17(16)14-20-13-15-6-5-11-19-12-15/h3-8,11-12,20H,2,9-10,13-14H2,1H3.
What are the key properties of ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate?
ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate has a molecular weight of 298.39 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 139608840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).