N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine

C32H34N2O3 — CID 11656181

IUPACN,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine
SMILESCOc1ccc(O[C@@H]2CN(c3ccc(OC)cc3)[C@@H]2CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C32H34N2O3/c1-35-28-15-13-27(14-16-28)34-24-32(37-30-19-17-29(36-2)18-20-30)31(34)23-33(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-20,31-32H,21-24H2,1-2H3/t31-,32-/m1/s1
InChIKeyCXDRKLBQWKUTRL-ROJLCIKYSA-N
MW494.64 g/mol
LogP6.04
Rot. Bonds11

About N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine

N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine (PubChem CID 11656181) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine
PubChem CID11656181
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC NameN,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine
SMILESCOc1ccc(O[C@@H]2CN(c3ccc(OC)cc3)[C@@H]2CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C32H34N2O3/c1-35-28-15-13-27(14-16-28)34-24-32(37-30-19-17-29(36-2)18-20-30)31(34)23-33(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-20,31-32H,21-24H2,1-2H3/t31-,32-/m1/s1
InChIKeyCXDRKLBQWKUTRL-ROJLCIKYSA-N
XLogP6.04
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine?
The IUPAC name of N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine (CID 11656181) is N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine.
What is the SMILES notation for N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine?
The canonical SMILES for N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine is COc1ccc(O[C@@H]2CN(c3ccc(OC)cc3)[C@@H]2CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine?
The InChIKey is CXDRKLBQWKUTRL-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-35-28-15-13-27(14-16-28)34-24-32(37-30-19-17-29(36-2)18-20-30)31(34)23-33(21-25-9-5-3-6-10-25)22-26-11-7-4-8-12-26/h3-20,31-32H,21-24H2,1-2H3/t31-,32-/m1/s1.
What are the key properties of N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine?
N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine has a molecular weight of 494.64 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine is sourced from PubChem (CID 11656181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).