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

C29H42N2O5 — CID 22924101

IUPACethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OCC
InChIInChI=1S/C29H42N2O5/c1-6-9-10-11-14-21-31(28(33)30-25-15-12-13-16-26(25)34-7-2)22-23-17-19-24(20-18-23)36-29(4,5)27(32)35-8-3/h12-13,15-20H,6-11,14,21-22H2,1-5H3,(H,30,33)
InChIKeyHRUKRRWFGITMOJ-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.81
Rot. Bonds15

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

ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22924101) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22924101
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Nameethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OCC
InChIInChI=1S/C29H42N2O5/c1-6-9-10-11-14-21-31(28(33)30-25-15-12-13-16-26(25)34-7-2)22-23-17-19-24(20-18-23)36-29(4,5)27(32)35-8-3/h12-13,15-20H,6-11,14,21-22H2,1-5H3,(H,30,33)
InChIKeyHRUKRRWFGITMOJ-UHFFFAOYSA-N
XLogP6.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.81
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-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate (CID 22924101) is ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OCC.
What is the InChIKey of ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is HRUKRRWFGITMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-6-9-10-11-14-21-31(28(33)30-25-15-12-13-16-26(25)34-7-2)22-23-17-19-24(20-18-23)36-29(4,5)27(32)35-8-3/h12-13,15-20H,6-11,14,21-22H2,1-5H3,(H,30,33).
What are the key properties of ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 498.66 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).