1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea

C18H21ClN2O2 — CID 108883243

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
SMILESCc1cc(C)c(NC(=O)NCCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O2/c1-13-11-14(2)17(16(19)12-13)21-18(22)20-9-6-10-23-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyNNIBCOCQXWJAKX-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.55
Rot. Bonds6

About 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea

1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea (PubChem CID 108883243) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
PubChem CID108883243
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
SMILESCc1cc(C)c(NC(=O)NCCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O2/c1-13-11-14(2)17(16(19)12-13)21-18(22)20-9-6-10-23-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyNNIBCOCQXWJAKX-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4,6-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881452
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883961
1-(2-chloro-4,6-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108889015
1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112971224
1-[3-(2-chlorophenoxy)propyl]-3-(2,4,6-trimethylphenyl)urea
CID 108883413
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3-phenoxypropanamide
CID 112998279
N-(2-chloro-4,6-dimethylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 112998277
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112975181
1-(2-chloro-4,6-dimethylphenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 108900379
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260
1-(2-chlorophenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881220
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea (CID 108883243) is 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea is Cc1cc(C)c(NC(=O)NCCCOc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea?
The InChIKey is NNIBCOCQXWJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-13-11-14(2)17(16(19)12-13)21-18(22)20-9-6-10-23-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea?
1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea has a molecular weight of 332.83 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea is sourced from PubChem (CID 108883243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).