2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid

C29H33NO7 — CID 66775046

IUPAC2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(Cc2ccc(OCC(=O)O)cc2)CC(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H33NO7/c1-20(14-21-8-6-5-7-9-21)17-30(18-22-10-12-24(13-11-22)37-19-27(31)32)29(33)23-15-25(34-2)28(36-4)26(16-23)35-3/h5-13,15-16,20H,14,17-19H2,1-4H3,(H,31,32)
InChIKeyUCUOHEQXLUZFMM-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.70
Rot. Bonds13

About 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid

2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid (PubChem CID 66775046) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
PubChem CID66775046
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(Cc2ccc(OCC(=O)O)cc2)CC(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H33NO7/c1-20(14-21-8-6-5-7-9-21)17-30(18-22-10-12-24(13-11-22)37-19-27(31)32)29(33)23-15-25(34-2)28(36-4)26(16-23)35-3/h5-13,15-16,20H,14,17-19H2,1-4H3,(H,31,32)
InChIKeyUCUOHEQXLUZFMM-UHFFFAOYSA-N
XLogP4.70
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
CID 986606
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
3,5-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-N-prop-2-enylbenzamide
CID 55917567
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid (CID 66775046) is 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid is COc1cc(C(=O)N(Cc2ccc(OCC(=O)O)cc2)CC(C)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is UCUOHEQXLUZFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7/c1-20(14-21-8-6-5-7-9-21)17-30(18-22-10-12-24(13-11-22)37-19-27(31)32)29(33)23-15-25(34-2)28(36-4)26(16-23)35-3/h5-13,15-16,20H,14,17-19H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 507.58 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 66775046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).