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

C31H37N3O5 — CID 42705029

IUPACethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H37N3O5/c1-2-38-30(35)27-12-14-28(15-13-27)32-31(36)34(17-7-16-33-18-20-37-21-19-33)23-26-10-6-11-29(22-26)39-24-25-8-4-3-5-9-25/h3-6,8-15,22H,2,7,16-21,23-24H2,1H3,(H,32,36)
InChIKeyCAOISFGZGKWLNK-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.20
Rot. Bonds12

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

ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate (PubChem CID 42705029) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
PubChem CID42705029
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Nameethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H37N3O5/c1-2-38-30(35)27-12-14-28(15-13-27)32-31(36)34(17-7-16-33-18-20-37-21-19-33)23-26-10-6-11-29(22-26)39-24-25-8-4-3-5-9-25/h3-6,8-15,22H,2,7,16-21,23-24H2,1H3,(H,32,36)
InChIKeyCAOISFGZGKWLNK-UHFFFAOYSA-N
XLogP5.20
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 42708428
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701222
3-(3-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42705031
4-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42705023
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
N-(2-morpholin-4-ylethyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42704967
3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697897
1-(2-morpholin-4-ylethyl)-1-[(4-phenylmethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42698254
ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
CID 4097864
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42708434
N-(3-morpholin-4-ylpropyl)-N-[(3-phenoxyphenyl)methyl]butanamide
CID 42701309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate (CID 42705029) is ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate?
The InChIKey is CAOISFGZGKWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-2-38-30(35)27-12-14-28(15-13-27)32-31(36)34(17-7-16-33-18-20-37-21-19-33)23-26-10-6-11-29(22-26)39-24-25-8-4-3-5-9-25/h3-6,8-15,22H,2,7,16-21,23-24H2,1H3,(H,32,36).
What are the key properties of ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate?
ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate has a molecular weight of 531.65 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 42705029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).