1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea

C18H21ClN2O2 — CID 108879801

IUPAC1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC(C)Oc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C18H21ClN2O2/c1-11-9-12(2)17(13(3)10-11)21-18(22)20-14(4)23-16-7-5-15(19)6-8-16/h5-10,14H,1-4H3,(H2,20,21,22)
InChIKeyQECLZEMJXBPWJX-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.81
Rot. Bonds4

About 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea

1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 108879801) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID108879801
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC(C)Oc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C18H21ClN2O2/c1-11-9-12(2)17(13(3)10-11)21-18(22)20-14(4)23-16-7-5-15(19)6-8-16/h5-10,14H,1-4H3,(H2,20,21,22)
InChIKeyQECLZEMJXBPWJX-UHFFFAOYSA-N
XLogP4.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 108880547
(2S)-2-(4-chlorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 8760048
1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
CID 108879855
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
CID 108879726
1-[1-(4-chlorophenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 108879704
3-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
CID 108879707
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 51944133
1-(2-methyl-6-propan-2-ylphenyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880470
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865308
1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108879808
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea (CID 108879801) is 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NC(C)Oc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is QECLZEMJXBPWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-11-9-12(2)17(13(3)10-11)21-18(22)20-14(4)23-16-7-5-15(19)6-8-16/h5-10,14H,1-4H3,(H2,20,21,22).
What are the key properties of 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 332.83 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 108879801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).