[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol

C19H23NO4 — CID 91478879

IUPAC[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
SMILESCOc1cc(OCc2ccccc2)ccc1CN1CC(C(O)O)C1
InChIInChI=1S/C19H23NO4/c1-23-18-9-17(24-13-14-5-3-2-4-6-14)8-7-15(18)10-20-11-16(12-20)19(21)22/h2-9,16,19,21-22H,10-13H2,1H3
InChIKeySRQKEPKVBYPTJJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.02
Rot. Bonds7

About [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol

[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol (PubChem CID 91478879) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol.

Molecular Properties

Compound Name[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
PubChem CID91478879
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
SMILESCOc1cc(OCc2ccccc2)ccc1CN1CC(C(O)O)C1
InChIInChI=1S/C19H23NO4/c1-23-18-9-17(24-13-14-5-3-2-4-6-14)8-7-15(18)10-20-11-16(12-20)19(21)22/h2-9,16,19,21-22H,10-13H2,1H3
InChIKeySRQKEPKVBYPTJJ-UHFFFAOYSA-N
XLogP2.02
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352745
3-[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 77087033
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
1-[(4-methoxy-2-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 39331813
(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
CID 123516675
CID 123516675
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
1-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871895

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol?
The IUPAC name of [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol (CID 91478879) is [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol.
What is the SMILES notation for [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol?
The canonical SMILES for [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol is COc1cc(OCc2ccccc2)ccc1CN1CC(C(O)O)C1.
What is the InChIKey of [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol?
The InChIKey is SRQKEPKVBYPTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-23-18-9-17(24-13-14-5-3-2-4-6-14)8-7-15(18)10-20-11-16(12-20)19(21)22/h2-9,16,19,21-22H,10-13H2,1H3.
What are the key properties of [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol?
[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol has a molecular weight of 329.40 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol is sourced from PubChem (CID 91478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).