2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid

C29H42N2O6 — CID 67686088

IUPAC2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cccc1OC
InChIInChI=1S/C29H42N2O6/c1-6-7-8-9-10-20-31(28(34)30-26-24(35-4)14-11-15-25(26)36-5)21-12-13-22-16-18-23(19-17-22)37-29(2,3)27(32)33/h11,14-19H,6-10,12-13,20-21H2,1-5H3,(H,30,34)(H,32,33)
InChIKeyLKIMQUCOKKIPEH-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.38
Rot. Bonds16

About 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 67686088) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID67686088
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Name2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cccc1OC
InChIInChI=1S/C29H42N2O6/c1-6-7-8-9-10-20-31(28(34)30-26-24(35-4)14-11-15-25(26)36-5)21-12-13-22-16-18-23(19-17-22)37-29(2,3)27(32)33/h11,14-19H,6-10,12-13,20-21H2,1-5H3,(H,30,34)(H,32,33)
InChIKeyLKIMQUCOKKIPEH-UHFFFAOYSA-N
XLogP6.38
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713313
(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10280378
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 102586313
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232444
2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713213
3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea
CID 19934082
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid (CID 67686088) is 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cccc1OC.
What is the InChIKey of 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is LKIMQUCOKKIPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-6-7-8-9-10-20-31(28(34)30-26-24(35-4)14-11-15-25(26)36-5)21-12-13-22-16-18-23(19-17-22)37-29(2,3)27(32)33/h11,14-19H,6-10,12-13,20-21H2,1-5H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 514.66 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67686088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).