3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea

C31H39N3O4 — CID 42708434

IUPAC3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
SMILESCOc1cc(CN(CCCN2CCOCC2)C(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C31H39N3O4/c1-24-9-7-10-25(2)30(24)32-31(35)34(16-8-15-33-17-19-37-20-18-33)22-27-13-14-28(29(21-27)36-3)38-23-26-11-5-4-6-12-26/h4-7,9-14,21H,8,15-20,22-23H2,1-3H3,(H,32,35)
InChIKeyTYSLVDXBJSDWOK-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.65
Rot. Bonds11

About 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea

3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 42708434) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
PubChem CID42708434
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
SMILESCOc1cc(CN(CCCN2CCOCC2)C(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C31H39N3O4/c1-24-9-7-10-25(2)30(24)32-31(35)34(16-8-15-33-17-19-37-20-18-33)22-27-13-14-28(29(21-27)36-3)38-23-26-11-5-4-6-12-26/h4-7,9-14,21H,8,15-20,22-23H2,1-3H3,(H,32,35)
InChIKeyTYSLVDXBJSDWOK-UHFFFAOYSA-N
XLogP5.65
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea with MolForge

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Related Compounds

ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 42708428
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 42701785
2,4-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42704417
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198
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-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
ethyl 4-[[3-morpholin-4-ylpropyl-[(3-phenylmethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42705029
3-(3-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42705031
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamate
CID 3784523
3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697904

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea (CID 42708434) is 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea is COc1cc(CN(CCCN2CCOCC2)C(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is TYSLVDXBJSDWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-24-9-7-10-25(2)30(24)32-31(35)34(16-8-15-33-17-19-37-20-18-33)22-27-13-14-28(29(21-27)36-3)38-23-26-11-5-4-6-12-26/h4-7,9-14,21H,8,15-20,22-23H2,1-3H3,(H,32,35).
What are the key properties of 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 517.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 42708434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).