ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate

C29H41ClN2O5 — CID 22924141

IUPACethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccc(Cl)cc1OCC
InChIInChI=1S/C29H41ClN2O5/c1-6-9-10-11-12-19-32(28(34)31-25-18-15-23(30)20-26(25)35-7-2)21-22-13-16-24(17-14-22)37-29(4,5)27(33)36-8-3/h13-18,20H,6-12,19,21H2,1-5H3,(H,31,34)
InChIKeySJEMGSXSBRZWTF-UHFFFAOYSA-N
MW533.11 g/mol
LogP7.46
Rot. Bonds15

About ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22924141) has the molecular formula C29H41ClN2O5 and a molecular weight of 533.11 g/mol. Its IUPAC name is ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22924141
Molecular FormulaC29H41ClN2O5
Molecular Weight533.11 g/mol
Exact Mass532.27
IUPAC Nameethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccc(Cl)cc1OCC
InChIInChI=1S/C29H41ClN2O5/c1-6-9-10-11-12-19-32(28(34)31-25-18-15-23(30)20-26(25)35-7-2)21-22-13-16-24(17-14-22)37-29(4,5)27(33)36-8-3/h13-18,20H,6-12,19,21H2,1-5H3,(H,31,34)
InChIKeySJEMGSXSBRZWTF-UHFFFAOYSA-N
XLogP7.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate (CID 22924141) is ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccc(Cl)cc1OCC.
What is the InChIKey of ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is SJEMGSXSBRZWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN2O5/c1-6-9-10-11-12-19-32(28(34)31-25-18-15-23(30)20-26(25)35-7-2)21-22-13-16-24(17-14-22)37-29(4,5)27(33)36-8-3/h13-18,20H,6-12,19,21H2,1-5H3,(H,31,34).
What are the key properties of ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 533.11 g/mol, XLogP of 7.46, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22924141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).