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

C17H20ClN3O2 — CID 108878155

IUPAC1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
SMILESCc1ccc(NC(=O)NCOc2cc(C)c(Cl)c(C)c2)c(N)c1
InChIInChI=1S/C17H20ClN3O2/c1-10-4-5-15(14(19)6-10)21-17(22)20-9-23-13-7-11(2)16(18)12(3)8-13/h4-8H,9,19H2,1-3H3,(H2,20,21,22)
InChIKeySNJIDXMLEIWMSU-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.01
Rot. Bonds4

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

1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea (PubChem CID 108878155) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
PubChem CID108878155
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
SMILESCc1ccc(NC(=O)NCOc2cc(C)c(Cl)c(C)c2)c(N)c1
InChIInChI=1S/C17H20ClN3O2/c1-10-4-5-15(14(19)6-10)21-17(22)20-9-23-13-7-11(2)16(18)12(3)8-13/h4-8H,9,19H2,1-3H3,(H2,20,21,22)
InChIKeySNJIDXMLEIWMSU-UHFFFAOYSA-N
XLogP4.01
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-methylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879647
1-(4-chloro-2-methylphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892964
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
CID 108878088
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878147
N-(2-amino-4-bromophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 91689078
1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113462931

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea (CID 108878155) is 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea is Cc1ccc(NC(=O)NCOc2cc(C)c(Cl)c(C)c2)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The InChIKey is SNJIDXMLEIWMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-10-4-5-15(14(19)6-10)21-17(22)20-9-23-13-7-11(2)16(18)12(3)8-13/h4-8H,9,19H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea has a molecular weight of 333.82 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).