2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C30H36N2O7 — CID 102586313

IUPAC2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)N(CCc2ccc(OC(C)(C)C(=O)O)cc2)CC(C)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C30H36N2O7/c1-21(38-23-9-7-6-8-10-23)20-32(29(35)31-26-16-15-25(36-4)19-27(26)37-5)18-17-22-11-13-24(14-12-22)39-30(2,3)28(33)34/h6-16,19,21H,17-18,20H2,1-5H3,(H,31,35)(H,33,34)
InChIKeyIUQFOHIJRYHGRW-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.49
Rot. Bonds13

About 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 102586313) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID102586313
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)N(CCc2ccc(OC(C)(C)C(=O)O)cc2)CC(C)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C30H36N2O7/c1-21(38-23-9-7-6-8-10-23)20-32(29(35)31-26-16-15-25(36-4)19-27(26)37-5)18-17-22-11-13-24(14-12-22)39-30(2,3)28(33)34/h6-16,19,21H,17-18,20H2,1-5H3,(H,31,35)(H,33,34)
InChIKeyIUQFOHIJRYHGRW-UHFFFAOYSA-N
XLogP5.49
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924113
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
2-[(2,4-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3602263
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-[(2,4-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42737335
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42699861
4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17421509
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
3-(2,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)urea
CID 42704946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 102586313) is 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is COc1ccc(NC(=O)N(CCc2ccc(OC(C)(C)C(=O)O)cc2)CC(C)Oc2ccccc2)c(OC)c1.
What is the InChIKey of 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IUQFOHIJRYHGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-21(38-23-9-7-6-8-10-23)20-32(29(35)31-26-16-15-25(36-4)19-27(26)37-5)18-17-22-11-13-24(14-12-22)39-30(2,3)28(33)34/h6-16,19,21H,17-18,20H2,1-5H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 102586313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).