ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate

C32H39N3O6 — CID 42708428

IUPACethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C32H39N3O6/c1-3-40-31(36)27-11-13-28(14-12-27)33-32(37)35(17-7-16-34-18-20-39-21-19-34)23-26-10-15-29(30(22-26)38-2)41-24-25-8-5-4-6-9-25/h4-6,8-15,22H,3,7,16-21,23-24H2,1-2H3,(H,33,37)
InChIKeyXWHHLBKZPYQCOC-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.21
Rot. Bonds13

About ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate

ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate (PubChem CID 42708428) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
PubChem CID42708428
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Nameethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C32H39N3O6/c1-3-40-31(36)27-11-13-28(14-12-27)33-32(37)35(17-7-16-34-18-20-39-21-19-34)23-26-10-15-29(30(22-26)38-2)41-24-25-8-5-4-6-9-25/h4-6,8-15,22H,3,7,16-21,23-24H2,1-2H3,(H,33,37)
InChIKeyXWHHLBKZPYQCOC-UHFFFAOYSA-N
XLogP5.21
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42705029
3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42708434
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701222
3-(4-ethoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 3346808
2,4-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42704417
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)pentanamide
CID 42701779
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)hexanamide
CID 42701783
1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 42705090
4-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42705023
ethyl 4-[[[4-(dimethylamino)phenyl]methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 4154052
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate (CID 42708428) is ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
The InChIKey is XWHHLBKZPYQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-3-40-31(36)27-11-13-28(14-12-27)33-32(37)35(17-7-16-34-18-20-39-21-19-34)23-26-10-15-29(30(22-26)38-2)41-24-25-8-5-4-6-9-25/h4-6,8-15,22H,3,7,16-21,23-24H2,1-2H3,(H,33,37).
What are the key properties of ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate has a molecular weight of 561.68 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 42708428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).