ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate

C28H31N3O6 — CID 70107357

IUPACethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cc(OC)c(OCC)cc1NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H31N3O6/c1-5-36-25-17-23(22(16-24(25)35-4)27(33)37-6-2)31-26(32)18(3)19-12-14-21(15-13-19)30-28(34)29-20-10-8-7-9-11-20/h7-18H,5-6H2,1-4H3,(H,31,32)(H2,29,30,34)
InChIKeyMOAUIYBPCUMTHH-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.66
Rot. Bonds10

About ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate

ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate (PubChem CID 70107357) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
PubChem CID70107357
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Nameethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
SMILESCCOC(=O)c1cc(OC)c(OCC)cc1NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H31N3O6/c1-5-36-25-17-23(22(16-24(25)35-4)27(33)37-6-2)31-26(32)18(3)19-12-14-21(15-13-19)30-28(34)29-20-10-8-7-9-11-20/h7-18H,5-6H2,1-4H3,(H,31,32)(H2,29,30,34)
InChIKeyMOAUIYBPCUMTHH-UHFFFAOYSA-N
XLogP5.66
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
CID 70105157
ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
N-[2,5-diethoxy-4-(phenylcarbamoylamino)phenyl]-2-methylpropanamide
CID 1428145
ethyl 2-[[4-[(4-acetylphenyl)carbamoylamino]benzoyl]amino]-4,5-dimethoxybenzoate
CID 70103949
N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70106978
methyl 4,5-dimethoxy-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 2827389
methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519
ethyl 2-[(4-ethoxyphenyl)carbamoylamino]benzoate
CID 108874271
2-amino-N-[4,5-dimethoxy-2-(phenylcarbamoylamino)phenyl]acetamide
CID 39184918
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate (CID 70107357) is ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate is CCOC(=O)c1cc(OC)c(OCC)cc1NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
The InChIKey is MOAUIYBPCUMTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-5-36-25-17-23(22(16-24(25)35-4)27(33)37-6-2)31-26(32)18(3)19-12-14-21(15-13-19)30-28(34)29-20-10-8-7-9-11-20/h7-18H,5-6H2,1-4H3,(H,31,32)(H2,29,30,34).
What are the key properties of ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate?
ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate has a molecular weight of 505.57 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate is sourced from PubChem (CID 70107357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).