N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine

C39H42N2O6 — CID 168831548

IUPACN-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine
SMILESCCc1cc(Cc2ccc(/N=C/c3ccc(OCC4CO4)c(OC)c3)c(CC)c2)ccc1/N=C/c1ccc(OCC2CO2)c(OC)c1
InChIInChI=1S/C39H42N2O6/c1-5-30-16-26(7-11-34(30)40-20-28-9-13-36(38(18-28)42-3)46-24-32-22-44-32)15-27-8-12-35(31(6-2)17-27)41-21-29-10-14-37(39(19-29)43-4)47-25-33-23-45-33/h7-14,16-21,32-33H,5-6,15,22-25H2,1-4H3/b40-20+,41-21+
InChIKeyQDPZGKLWSOHSAL-PKDVHWSPSA-N
MW634.77 g/mol
LogP7.48
Rot. Bonds16

About N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine

N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine (PubChem CID 168831548) has the molecular formula C39H42N2O6 and a molecular weight of 634.77 g/mol. Its IUPAC name is N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine.

Molecular Properties

Compound NameN-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine
PubChem CID168831548
Molecular FormulaC39H42N2O6
Molecular Weight634.77 g/mol
Exact Mass634.30
IUPAC NameN-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine
SMILESCCc1cc(Cc2ccc(/N=C/c3ccc(OCC4CO4)c(OC)c3)c(CC)c2)ccc1/N=C/c1ccc(OCC2CO2)c(OC)c1
InChIInChI=1S/C39H42N2O6/c1-5-30-16-26(7-11-34(30)40-20-28-9-13-36(38(18-28)42-3)46-24-32-22-44-32)15-27-8-12-35(31(6-2)17-27)41-21-29-10-14-37(39(19-29)43-4)47-25-33-23-45-33/h7-14,16-21,32-33H,5-6,15,22-25H2,1-4H3/b40-20+,41-21+
InChIKeyQDPZGKLWSOHSAL-PKDVHWSPSA-N
XLogP7.48
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine with MolForge

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Related Compounds

2-[[4-[(4-ethenylphenyl)methoxymethyl]-2-methoxyphenoxy]methyl]oxirane
CID 164766765
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
CID 175734853
5-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126391051
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
2-N,5-N-bis[(4-ethoxy-3-methoxyphenyl)methylideneamino]furan-2,5-dicarboxamide
CID 2853456
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,5-trichlorophenyl)methanimine
CID 23738779
N-(2,3-dimethylphenyl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 126207011
N-(2,3-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126218926
N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
CID 5199385
N-(5-chloro-2-methylphenyl)-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126218322
3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 154399487
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine?
The IUPAC name of N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine (CID 168831548) is N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine.
What is the SMILES notation for N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine?
The canonical SMILES for N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine is CCc1cc(Cc2ccc(/N=C/c3ccc(OCC4CO4)c(OC)c3)c(CC)c2)ccc1/N=C/c1ccc(OCC2CO2)c(OC)c1.
What is the InChIKey of N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine?
The InChIKey is QDPZGKLWSOHSAL-PKDVHWSPSA-N. The full InChI is InChI=1S/C39H42N2O6/c1-5-30-16-26(7-11-34(30)40-20-28-9-13-36(38(18-28)42-3)46-24-32-22-44-32)15-27-8-12-35(31(6-2)17-27)41-21-29-10-14-37(39(19-29)43-4)47-25-33-23-45-33/h7-14,16-21,32-33H,5-6,15,22-25H2,1-4H3/b40-20+,41-21+.
What are the key properties of N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine?
N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine has a molecular weight of 634.77 g/mol, XLogP of 7.48, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-[[3-ethyl-4-[[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]phenyl]methyl]phenyl]-1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanimine is sourced from PubChem (CID 168831548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).