ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate

C32H47ClN2O4 — CID 22924160

IUPACethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H47ClN2O4/c1-5-7-8-9-10-11-12-13-14-15-24-35(31(37)34-28-20-18-27(33)19-21-28)25-26-16-22-29(23-17-26)39-32(3,4)30(36)38-6-2/h16-23H,5-15,24-25H2,1-4H3,(H,34,37)
InChIKeyNWYAXTALXMSJBX-UHFFFAOYSA-N
MW559.19 g/mol
LogP9.02
Rot. Bonds18

About ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22924160) has the molecular formula C32H47ClN2O4 and a molecular weight of 559.19 g/mol. Its IUPAC name is ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22924160
Molecular FormulaC32H47ClN2O4
Molecular Weight559.19 g/mol
Exact Mass558.32
IUPAC Nameethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C32H47ClN2O4/c1-5-7-8-9-10-11-12-13-14-15-24-35(31(37)34-28-20-18-27(33)19-21-28)25-26-16-22-29(23-17-26)39-32(3,4)30(36)38-6-2/h16-23H,5-15,24-25H2,1-4H3,(H,34,37)
InChIKeyNWYAXTALXMSJBX-UHFFFAOYSA-N
XLogP9.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.19
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22924121
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 67686143
3-[4-[2-[(4-chlorophenyl)carbamoyl-octylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232104
3-[4-[2-[(4-chlorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233927
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate (CID 22924160) is ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is NWYAXTALXMSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47ClN2O4/c1-5-7-8-9-10-11-12-13-14-15-24-35(31(37)34-28-20-18-27(33)19-21-28)25-26-16-22-29(23-17-26)39-32(3,4)30(36)38-6-2/h16-23H,5-15,24-25H2,1-4H3,(H,34,37).
What are the key properties of ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 559.19 g/mol, XLogP of 9.02, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).