ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

C29H41BrN2O4 — CID 67686143

IUPACethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(C(=O)NCc1ccc(OC(C)(C)C(=O)OCC)cc1)c1c(C)cc(Br)cc1C
InChIInChI=1S/C29H41BrN2O4/c1-7-9-10-11-12-17-32(26-21(3)18-24(30)19-22(26)4)28(34)31-20-23-13-15-25(16-14-23)36-29(5,6)27(33)35-8-2/h13-16,18-19H,7-12,17,20H2,1-6H3,(H,31,34)
InChIKeyBMMKEYCVAHRXLV-UHFFFAOYSA-N
MW561.56 g/mol
LogP7.47
Rot. Bonds13

About ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 67686143) has the molecular formula C29H41BrN2O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID67686143
Molecular FormulaC29H41BrN2O4
Molecular Weight561.56 g/mol
Exact Mass560.22
IUPAC Nameethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(C(=O)NCc1ccc(OC(C)(C)C(=O)OCC)cc1)c1c(C)cc(Br)cc1C
InChIInChI=1S/C29H41BrN2O4/c1-7-9-10-11-12-17-32(26-21(3)18-24(30)19-22(26)4)28(34)31-20-23-13-15-25(16-14-23)36-29(5,6)27(33)35-8-2/h13-16,18-19H,7-12,17,20H2,1-6H3,(H,31,34)
InChIKeyBMMKEYCVAHRXLV-UHFFFAOYSA-N
XLogP7.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 57.47
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-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate
CID 71816248
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
ethyl 2-methyl-2-[4-[(5-methyl-2-pyridinyl)carbamoyl-pentylamino]phenoxy]propanoate
CID 71816252
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22924121
ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 10206899
ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-propylamino]phenoxy]propanoate
CID 71816236
ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate
CID 15229872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 67686143) is ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(C(=O)NCc1ccc(OC(C)(C)C(=O)OCC)cc1)c1c(C)cc(Br)cc1C.
What is the InChIKey of ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is BMMKEYCVAHRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BrN2O4/c1-7-9-10-11-12-17-32(26-21(3)18-24(30)19-22(26)4)28(34)31-20-23-13-15-25(16-14-23)36-29(5,6)27(33)35-8-2/h13-16,18-19H,7-12,17,20H2,1-6H3,(H,31,34).
What are the key properties of ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 561.56 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67686143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).