1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea

C17H16ClN3O2 — CID 108877870

IUPAC1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
SMILESCc1cc(OCNC(=O)Nc2ccccc2C#N)cc(C)c1Cl
InChIInChI=1S/C17H16ClN3O2/c1-11-7-14(8-12(2)16(11)18)23-10-20-17(22)21-15-6-4-3-5-13(15)9-19/h3-8H,10H2,1-2H3,(H2,20,21,22)
InChIKeyDAUBCAQXYSSUAN-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.99
Rot. Bonds4

About 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea (PubChem CID 108877870) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
PubChem CID108877870
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
SMILESCc1cc(OCNC(=O)Nc2ccccc2C#N)cc(C)c1Cl
InChIInChI=1S/C17H16ClN3O2/c1-11-7-14(8-12(2)16(11)18)23-10-20-17(22)21-15-6-4-3-5-13(15)9-19/h3-8H,10H2,1-2H3,(H2,20,21,22)
InChIKeyDAUBCAQXYSSUAN-UHFFFAOYSA-N
XLogP3.99
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878147
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
CID 112970884
1-(5-chloro-2-methylphenyl)-3-(2-cyanophenyl)urea
CID 17180173
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
1-(2-cyanophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991418
N-(2-cyanophenyl)-2-(3,5-dichlorophenoxy)acetamide
CID 26216328

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea?
The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea (CID 108877870) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea is Cc1cc(OCNC(=O)Nc2ccccc2C#N)cc(C)c1Cl.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea?
The InChIKey is DAUBCAQXYSSUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-11-7-14(8-12(2)16(11)18)23-10-20-17(22)21-15-6-4-3-5-13(15)9-19/h3-8H,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea?
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea has a molecular weight of 329.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea is sourced from PubChem (CID 108877870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).