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

C28H31NO6 — CID 66775114

IUPAC2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2cccc(OCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C28H31NO6/c1-20-25(33-2)16-23(17-26(20)34-3)28(32)29(14-8-12-21-9-5-4-6-10-21)18-22-11-7-13-24(15-22)35-19-27(30)31/h4-7,9-11,13,15-17H,8,12,14,18-19H2,1-3H3,(H,30,31)
InChIKeyMDBIWLHIRQPHHK-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.75
Rot. Bonds12

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

2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid (PubChem CID 66775114) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
PubChem CID66775114
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2cccc(OCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C28H31NO6/c1-20-25(33-2)16-23(17-26(20)34-3)28(32)29(14-8-12-21-9-5-4-6-10-21)18-22-11-7-13-24(15-22)35-19-27(30)31/h4-7,9-11,13,15-17H,8,12,14,18-19H2,1-3H3,(H,30,31)
InChIKeyMDBIWLHIRQPHHK-UHFFFAOYSA-N
XLogP4.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid with MolForge

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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-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
CID 66977828
3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
CID 131988241
N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid (CID 66775114) is 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2cccc(OCC(=O)O)c2)cc(OC)c1C.
What is the InChIKey of 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is MDBIWLHIRQPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-20-25(33-2)16-23(17-26(20)34-3)28(32)29(14-8-12-21-9-5-4-6-10-21)18-22-11-7-13-24(15-22)35-19-27(30)31/h4-7,9-11,13,15-17H,8,12,14,18-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 66775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).