1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine

C35H38N2O2 — CID 137491895

IUPAC1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine
SMILESCC(C)(c1ccc(OCC2CN2Cc2ccccc2)cc1)c1ccc(OCC2CN2Cc2ccccc2)cc1
InChIInChI=1S/C35H38N2O2/c1-35(2,29-13-17-33(18-14-29)38-25-31-23-36(31)21-27-9-5-3-6-10-27)30-15-19-34(20-16-30)39-26-32-24-37(32)22-28-11-7-4-8-12-28/h3-20,31-32H,21-26H2,1-2H3
InChIKeyLWXVMYLQGRPCJD-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.54
Rot. Bonds12

About 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine

1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine (PubChem CID 137491895) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine.

Molecular Properties

Compound Name1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine
PubChem CID137491895
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine
SMILESCC(C)(c1ccc(OCC2CN2Cc2ccccc2)cc1)c1ccc(OCC2CN2Cc2ccccc2)cc1
InChIInChI=1S/C35H38N2O2/c1-35(2,29-13-17-33(18-14-29)38-25-31-23-36(31)21-27-9-5-3-6-10-27)30-15-19-34(20-16-30)39-26-32-24-37(32)22-28-11-7-4-8-12-28/h3-20,31-32H,21-26H2,1-2H3
InChIKeyLWXVMYLQGRPCJD-UHFFFAOYSA-N
XLogP6.54
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine
CID 86236377
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
CID 171735293
N-[4-[(1-benzyl-4-phenylpiperazin-2-yl)methoxy]phenyl]methanesulfonamide
CID 14998805
5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 18538363
1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
CID 67905585
(2R)-2-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 153368265
5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 86080234
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
(2R)-1-benzyl-2-(ethylsulfanylmethyl)aziridine
CID 101363841
(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine
CID 15503448

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine?
The IUPAC name of 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine (CID 137491895) is 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine.
What is the SMILES notation for 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine?
The canonical SMILES for 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine is CC(C)(c1ccc(OCC2CN2Cc2ccccc2)cc1)c1ccc(OCC2CN2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine?
The InChIKey is LWXVMYLQGRPCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-35(2,29-13-17-33(18-14-29)38-25-31-23-36(31)21-27-9-5-3-6-10-27)30-15-19-34(20-16-30)39-26-32-24-37(32)22-28-11-7-4-8-12-28/h3-20,31-32H,21-26H2,1-2H3.
What are the key properties of 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine?
1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine has a molecular weight of 518.70 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine is sourced from PubChem (CID 137491895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).