2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid

C20H24N2O7 — CID 66992765

IUPAC2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid
SMILESCOc1cc(N(C(N)=O)c2ccc(OC(C)(C)C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O7/c1-20(2,18(23)24)29-14-8-6-12(7-9-14)22(19(21)25)13-10-15(26-3)17(28-5)16(11-13)27-4/h6-11H,1-5H3,(H2,21,25)(H,23,24)
InChIKeySZPWNTMANUYYFT-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.17
Rot. Bonds8

About 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid

2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid (PubChem CID 66992765) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid
PubChem CID66992765
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid
SMILESCOc1cc(N(C(N)=O)c2ccc(OC(C)(C)C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O7/c1-20(2,18(23)24)29-14-8-6-12(7-9-14)22(19(21)25)13-10-15(26-3)17(28-5)16(11-13)27-4/h6-11H,1-5H3,(H2,21,25)(H,23,24)
InChIKeySZPWNTMANUYYFT-UHFFFAOYSA-N
XLogP3.17
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-amino-2-methoxyphenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
CID 639703
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924113
2-(4-methoxyphenoxy)-2-methylpropanoate
CID 7645712
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-amino-N-methyl-2-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 120593249
amino-(4-methoxyphenyl)carbamic acid
CID 66864834
2-[2-(N-carbamoyl-2,4,6-trimethylanilino)phenoxy]-2-methylpropanoic acid
CID 143439170
1-(3-methoxynaphthalen-2-yl)-1-(4-methylphenyl)urea
CID 70896646
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935
1,2,3,5-tetramethoxybenzene;1,2,4-trimethoxybenzene
CID 54271001

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid (CID 66992765) is 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid is COc1cc(N(C(N)=O)c2ccc(OC(C)(C)C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid?
The InChIKey is SZPWNTMANUYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-20(2,18(23)24)29-14-8-6-12(7-9-14)22(19(21)25)13-10-15(26-3)17(28-5)16(11-13)27-4/h6-11H,1-5H3,(H2,21,25)(H,23,24).
What are the key properties of 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid?
2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-carbamoyl-3,4,5-trimethoxyanilino)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 66992765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).