1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea

C19H23ClN2O2 — CID 126588813

IUPAC1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
SMILESCCc1ccc(OCc2c(Cl)cccc2N(C)C(=O)NC)c(C)c1
InChIInChI=1S/C19H23ClN2O2/c1-5-14-9-10-18(13(2)11-14)24-12-15-16(20)7-6-8-17(15)22(4)19(23)21-3/h6-11H,5,12H2,1-4H3,(H,21,23)
InChIKeyQCBMGVPNYFYQQO-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.57
Rot. Bonds5

About 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea

1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea (PubChem CID 126588813) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
PubChem CID126588813
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
SMILESCCc1ccc(OCc2c(Cl)cccc2N(C)C(=O)NC)c(C)c1
InChIInChI=1S/C19H23ClN2O2/c1-5-14-9-10-18(13(2)11-14)24-12-15-16(20)7-6-8-17(15)22(4)19(23)21-3/h6-11H,5,12H2,1-4H3,(H,21,23)
InChIKeyQCBMGVPNYFYQQO-UHFFFAOYSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-1,3-dimethylurea
CID 129038819
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
CID 126588765
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea
CID 126587966

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea?
The IUPAC name of 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea (CID 126588813) is 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea is CCc1ccc(OCc2c(Cl)cccc2N(C)C(=O)NC)c(C)c1.
What is the InChIKey of 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea?
The InChIKey is QCBMGVPNYFYQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-5-14-9-10-18(13(2)11-14)24-12-15-16(20)7-6-8-17(15)22(4)19(23)21-3/h6-11H,5,12H2,1-4H3,(H,21,23).
What are the key properties of 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea?
1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea has a molecular weight of 346.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea is sourced from PubChem (CID 126588813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).