methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate

C36H40N2O5 — CID 70997911

IUPACmethyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
SMILESCCOC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC
InChIInChI=1S/C36H40N2O5/c1-4-43-36(2,34(39)41-3)26-28-16-22-33(23-17-28)42-25-11-24-38(27-29-12-7-5-8-13-29)35(40)37-32-20-18-31(19-21-32)30-14-9-6-10-15-30/h5-10,12-23H,4,11,24-27H2,1-3H3,(H,37,40)
InChIKeyLNDIQJLZOGONEA-UHFFFAOYSA-N
MW580.73 g/mol
LogP7.37
Rot. Bonds14

About methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate

methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate (PubChem CID 70997911) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
PubChem CID70997911
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC Namemethyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
SMILESCCOC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC
InChIInChI=1S/C36H40N2O5/c1-4-43-36(2,34(39)41-3)26-28-16-22-33(23-17-28)42-25-11-24-38(27-29-12-7-5-8-13-29)35(40)37-32-20-18-31(19-21-32)30-14-9-6-10-15-30/h5-10,12-23H,4,11,24-27H2,1-3H3,(H,37,40)
InChIKeyLNDIQJLZOGONEA-UHFFFAOYSA-N
XLogP7.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.37
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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Related Compounds

3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582500
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid
CID 158307455
3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590896
[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
CID 163714222
1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54220876
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
CID 139943886
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085289
1,1-bis(2-methoxyethyl)-3-(4-phenylphenyl)urea
CID 108867129
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
1-benzyl-3-phenyl-1-propylurea
CID 78786424

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate (CID 70997911) is methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate is CCOC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate?
The InChIKey is LNDIQJLZOGONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-4-43-36(2,34(39)41-3)26-28-16-22-33(23-17-28)42-25-11-24-38(27-29-12-7-5-8-13-29)35(40)37-32-20-18-31(19-21-32)30-14-9-6-10-15-30/h5-10,12-23H,4,11,24-27H2,1-3H3,(H,37,40).
What are the key properties of methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate?
methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate has a molecular weight of 580.73 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate is sourced from PubChem (CID 70997911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).