2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine

C21H28N2O3 — CID 156611428

IUPAC2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
SMILESCCOc1ccc(CN2CC(COC)C(c3ccccn3)C2)cc1OC
InChIInChI=1S/C21H28N2O3/c1-4-26-20-9-8-16(11-21(20)25-3)12-23-13-17(15-24-2)18(14-23)19-7-5-6-10-22-19/h5-11,17-18H,4,12-15H2,1-3H3
InChIKeyBPFHNUJRVRYRDS-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.35
Rot. Bonds8

About 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine

2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine (PubChem CID 156611428) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
PubChem CID156611428
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
SMILESCCOc1ccc(CN2CC(COC)C(c3ccccn3)C2)cc1OC
InChIInChI=1S/C21H28N2O3/c1-4-26-20-9-8-16(11-21(20)25-3)12-23-13-17(15-24-2)18(14-23)19-7-5-6-10-22-19/h5-11,17-18H,4,12-15H2,1-3H3
InChIKeyBPFHNUJRVRYRDS-UHFFFAOYSA-N
XLogP3.35
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
2-[2-methoxy-4-[(3-pyridin-2-ylazetidin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131905909
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 120769544
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
(4-ethoxy-3-methoxyphenyl)methyl-pyridin-2-yldiazene
CID 91897824
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The IUPAC name of 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine (CID 156611428) is 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine is CCOc1ccc(CN2CC(COC)C(c3ccccn3)C2)cc1OC.
What is the InChIKey of 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The InChIKey is BPFHNUJRVRYRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-26-20-9-8-16(11-21(20)25-3)12-23-13-17(15-24-2)18(14-23)19-7-5-6-10-22-19/h5-11,17-18H,4,12-15H2,1-3H3.
What are the key properties of 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine has a molecular weight of 356.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 156611428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).