methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate

C26H27NO6 — CID 20667407

IUPACmethyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C(O)c1cc(OC)c2c(c1)OCO2)c1ccccc1C
InChIInChI=1S/C26H27NO6/c1-17-8-4-7-11-21(17)27(15-24(28)31-3)14-18-9-5-6-10-20(18)25(29)19-12-22(30-2)26-23(13-19)32-16-33-26/h4-13,25,29H,14-16H2,1-3H3
InChIKeyOUPSANFCEMOIJT-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.99
Rot. Bonds8

About methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate

methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate (PubChem CID 20667407) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate
PubChem CID20667407
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namemethyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate
SMILESCOC(=O)CN(Cc1ccccc1C(O)c1cc(OC)c2c(c1)OCO2)c1ccccc1C
InChIInChI=1S/C26H27NO6/c1-17-8-4-7-11-21(17)27(15-24(28)31-3)14-18-9-5-6-10-20(18)25(29)19-12-22(30-2)26-23(13-19)32-16-33-26/h4-13,25,29H,14-16H2,1-3H3
InChIKeyOUPSANFCEMOIJT-UHFFFAOYSA-N
XLogP3.99
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate with MolForge

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Related Compounds

methyl 2-[(N-(2-methoxy-2-oxoethyl)-2-methylanilino)methyl]benzoate
CID 20667410
(3-fluoro-4-methylphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 107128195
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(7-chloro-1,3-benzodioxol-5-yl)-(5-fluoro-2-methoxyphenyl)methanol
CID 82771409
(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
CID 114685479
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate?
The IUPAC name of methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate (CID 20667407) is methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate.
What is the SMILES notation for methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate?
The canonical SMILES for methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate is COC(=O)CN(Cc1ccccc1C(O)c1cc(OC)c2c(c1)OCO2)c1ccccc1C.
What is the InChIKey of methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate?
The InChIKey is OUPSANFCEMOIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-17-8-4-7-11-21(17)27(15-24(28)31-3)14-18-9-5-6-10-20(18)25(29)19-12-22(30-2)26-23(13-19)32-16-33-26/h4-13,25,29H,14-16H2,1-3H3.
What are the key properties of methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate?
methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate has a molecular weight of 449.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[[2-[hydroxy-(7-methoxy-1,3-benzodioxol-5-yl)methyl]phenyl]methyl]-2-methylanilino]acetate is sourced from PubChem (CID 20667407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).