1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea

C20H26N2O4S — CID 87034684

IUPAC1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
SMILESCc1ccc(OCCN(C)C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-16-4-10-19(11-5-16)26-13-12-22(2)20(23)21-14-17-6-8-18(9-7-17)15-27(3,24)25/h4-11H,12-15H2,1-3H3,(H,21,23)
InChIKeyUVQWREKEGNOOLF-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.76
Rot. Bonds8

About 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea

1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea (PubChem CID 87034684) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
PubChem CID87034684
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
SMILESCc1ccc(OCCN(C)C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-16-4-10-19(11-5-16)26-13-12-22(2)20(23)21-14-17-6-8-18(9-7-17)15-27(3,24)25/h4-11H,12-15H2,1-3H3,(H,21,23)
InChIKeyUVQWREKEGNOOLF-UHFFFAOYSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylurea
CID 86912586
3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
CID 10245009
2-(4-aminophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 119695381
3-(4-methylphenoxy)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 108789911
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 55846808
N-(benzylcarbamoyl)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 26429400
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914351
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 26995436
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea (CID 87034684) is 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea is Cc1ccc(OCCN(C)C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
The InChIKey is UVQWREKEGNOOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-16-4-10-19(11-5-16)26-13-12-22(2)20(23)21-14-17-6-8-18(9-7-17)15-27(3,24)25/h4-11H,12-15H2,1-3H3,(H,21,23).
What are the key properties of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea?
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea has a molecular weight of 390.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 87034684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).