[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone

C31H37N3O5 — CID 59634027

IUPAC[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCOCC5)ccn4)C3)cc2OC)cc1
InChIInChI=1S/C31H37N3O5/c1-3-23-4-6-24(7-5-23)22-39-29-9-8-25(18-30(29)36-2)26-20-34(21-26)31(35)28-19-27(10-11-32-28)38-17-14-33-12-15-37-16-13-33/h4-11,18-19,26H,3,12-17,20-22H2,1-2H3
InChIKeyNJJJPFWRYGNVSQ-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.18
Rot. Bonds11

About [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone

[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone (PubChem CID 59634027) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone
PubChem CID59634027
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCOCC5)ccn4)C3)cc2OC)cc1
InChIInChI=1S/C31H37N3O5/c1-3-23-4-6-24(7-5-23)22-39-29-9-8-25(18-30(29)36-2)26-20-34(21-26)31(35)28-19-27(10-11-32-28)38-17-14-33-12-15-37-16-13-33/h4-11,18-19,26H,3,12-17,20-22H2,1-2H3
InChIKeyNJJJPFWRYGNVSQ-UHFFFAOYSA-N
XLogP4.18
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone?
The IUPAC name of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone (CID 59634027) is [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone is CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCOCC5)ccn4)C3)cc2OC)cc1.
What is the InChIKey of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone?
The InChIKey is NJJJPFWRYGNVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-3-23-4-6-24(7-5-23)22-39-29-9-8-25(18-30(29)36-2)26-20-34(21-26)31(35)28-19-27(10-11-32-28)38-17-14-33-12-15-37-16-13-33/h4-11,18-19,26H,3,12-17,20-22H2,1-2H3.
What are the key properties of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone?
[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone has a molecular weight of 531.65 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 59634027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).