1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C19H23ClN2O5 — CID 112976610

IUPAC1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCOc2ccc(Cl)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H23ClN2O5/c1-12-9-13(20)5-6-15(12)27-8-7-21-19(23)22-14-10-16(24-2)18(26-4)17(11-14)25-3/h5-6,9-11H,7-8H2,1-4H3,(H2,21,22,23)
InChIKeyNTUUIELRDJVROV-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.87
Rot. Bonds8

About 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 112976610) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID112976610
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCOc2ccc(Cl)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H23ClN2O5/c1-12-9-13(20)5-6-15(12)27-8-7-21-19(23)22-14-10-16(24-2)18(26-4)17(11-14)25-3/h5-6,9-11H,7-8H2,1-4H3,(H2,21,22,23)
InChIKeyNTUUIELRDJVROV-UHFFFAOYSA-N
XLogP3.87
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dimethylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112973925
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112976270
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23966213
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
1-[2-(4-methoxyphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866734
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 112976514
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 113102587
1-[2-(3-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 38155146
1-[2-(4-chlorophenoxy)ethyl]-3-(3-ethoxy-4-methoxyphenyl)urea
CID 52642986
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 112976506
1-(3-chloro-4-fluorophenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975360
1-(3,4-difluorophenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974535

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 112976610) is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCOc2ccc(Cl)cc2C)cc(OC)c1OC.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is NTUUIELRDJVROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5/c1-12-9-13(20)5-6-15(12)27-8-7-21-19(23)22-14-10-16(24-2)18(26-4)17(11-14)25-3/h5-6,9-11H,7-8H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 394.86 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 112976610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).