2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid

C26H35ClN2O5 — CID 22924168

IUPAC2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C26H35ClN2O5/c1-5-6-7-8-9-16-29(25(32)28-22-15-12-20(27)17-23(22)33-4)18-19-10-13-21(14-11-19)34-26(2,3)24(30)31/h10-15,17H,5-9,16,18H2,1-4H3,(H,28,32)(H,30,31)
InChIKeySRAPNDCHIAQHOD-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.60
Rot. Bonds13

About 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 22924168) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID22924168
Molecular FormulaC26H35ClN2O5
Molecular Weight491.03 g/mol
Exact Mass490.22
IUPAC Name2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C26H35ClN2O5/c1-5-6-7-8-9-16-29(25(32)28-22-15-12-20(27)17-23(22)33-4)18-19-10-13-21(14-11-19)34-26(2,3)24(30)31/h10-15,17H,5-9,16,18H2,1-4H3,(H,28,32)(H,30,31)
InChIKeySRAPNDCHIAQHOD-UHFFFAOYSA-N
XLogP6.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
CID 54188863
1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
CID 154173929
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 22924168) is 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1OC.
What is the InChIKey of 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is SRAPNDCHIAQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O5/c1-5-6-7-8-9-16-29(25(32)28-22-15-12-20(27)17-23(22)33-4)18-19-10-13-21(14-11-19)34-26(2,3)24(30)31/h10-15,17H,5-9,16,18H2,1-4H3,(H,28,32)(H,30,31).
What are the key properties of 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 491.03 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22924168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).