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

C21H27ClN2O4 — CID 60600491

IUPAC3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
SMILESCCOCCOc1c(Cl)cccc1NC(=O)N(C)CCOc1ccc(C)cc1
InChIInChI=1S/C21H27ClN2O4/c1-4-26-14-15-28-20-18(22)6-5-7-19(20)23-21(25)24(3)12-13-27-17-10-8-16(2)9-11-17/h5-11H,4,12-15H2,1-3H3,(H,23,25)
InChIKeyJWNTZKVKDVFPMD-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.61
Rot. Bonds10

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

3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea (PubChem CID 60600491) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
PubChem CID60600491
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
SMILESCCOCCOc1c(Cl)cccc1NC(=O)N(C)CCOc1ccc(C)cc1
InChIInChI=1S/C21H27ClN2O4/c1-4-26-14-15-28-20-18(22)6-5-7-19(20)23-21(25)24(3)12-13-27-17-10-8-16(2)9-11-17/h5-11H,4,12-15H2,1-3H3,(H,23,25)
InChIKeyJWNTZKVKDVFPMD-UHFFFAOYSA-N
XLogP4.61
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.61
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

3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1,1-diethylurea
CID 56821996
N-(2,3-dichlorophenyl)-2-[4-(2-ethoxyethoxy)phenoxy]acetamide
CID 4732993
3-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302410
(2S)-2-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302408
3-(2-bromo-4-methylphenyl)-1-[2-(4-chlorophenoxy)ethyl]-1-methylurea
CID 52593166
2-(4-aminophenyl)-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]acetamide
CID 119747202
3-(3-chloro-2-ethoxyphenyl)-1-methoxy-1-methylurea
CID 150580379
2-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975465
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(4-chlorophenyl)ethyl]urea
CID 60600676
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119747231
4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122078222

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
The IUPAC name of 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea (CID 60600491) is 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea.
What is the SMILES notation for 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
The canonical SMILES for 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea is CCOCCOc1c(Cl)cccc1NC(=O)N(C)CCOc1ccc(C)cc1.
What is the InChIKey of 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
The InChIKey is JWNTZKVKDVFPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-4-26-14-15-28-20-18(22)6-5-7-19(20)23-21(25)24(3)12-13-27-17-10-8-16(2)9-11-17/h5-11H,4,12-15H2,1-3H3,(H,23,25).
What are the key properties of 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea?
3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea has a molecular weight of 406.91 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea is sourced from PubChem (CID 60600491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).