1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea

C20H26N2O4S — CID 38213707

IUPAC1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1cccc(OCCNC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H26N2O4S/c1-15-6-5-7-18(14-15)26-13-12-21-20(23)22(3)16(2)17-8-10-19(11-9-17)27(4,24)25/h5-11,14,16H,12-13H2,1-4H3,(H,21,23)/t16-/m0/s1
InChIKeyISRPDWYYVPFGTP-INIZCTEOSA-N
MW390.51 g/mol
LogP3.18
Rot. Bonds7

About 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea

1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 38213707) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID38213707
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1cccc(OCCNC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H26N2O4S/c1-15-6-5-7-18(14-15)26-13-12-21-20(23)22(3)16(2)17-8-10-19(11-9-17)27(4,24)25/h5-11,14,16H,12-13H2,1-4H3,(H,21,23)/t16-/m0/s1
InChIKeyISRPDWYYVPFGTP-INIZCTEOSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 31066601
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
4-[(1R)-1-[methyl-[2-(3-methylphenoxy)ethyl]amino]ethyl]benzenesulfonamide
CID 35887109
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 94453898
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487982
2-(3-methylphenoxy)-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 110790654
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-phenoxybenzamide
CID 42945823
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 111750443

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea (CID 38213707) is 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea is Cc1cccc(OCCNC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is ISRPDWYYVPFGTP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-15-6-5-7-18(14-15)26-13-12-21-20(23)22(3)16(2)17-8-10-19(11-9-17)27(4,24)25/h5-11,14,16H,12-13H2,1-4H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 390.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 38213707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).