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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Related Compounds

(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
CID 11361595
(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
CID 101154688
4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine
CID 11668476
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
CID 11432068
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531
(3R,4S)-4-(diethylaminomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 101388589
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824
N-[(4-methoxyphenyl)methyl]-3-methyl-N-(2-phenylethyl)butan-1-amine
CID 175631821
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
CID 144529374
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802

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).