1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

C17H19ClN2O3 — CID 108896725

IUPAC1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C17H19ClN2O3/c1-11-13(18)5-4-6-14(11)20-17(21)19-10-12-7-8-15(22-2)16(9-12)23-3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyKUHUWIKZZCQWHG-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.99
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 108896725) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID108896725
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C17H19ClN2O3/c1-11-13(18)5-4-6-14(11)20-17(21)19-10-12-7-8-15(22-2)16(9-12)23-3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyKUHUWIKZZCQWHG-UHFFFAOYSA-N
XLogP3.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898298
1-(3-chloro-2-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 47032003
1-(3-chloro-2-methylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47193368
N-[(3,4-dimethoxyphenyl)methyl]-N'-(2,3-dimethylphenyl)oxamide
CID 108985884
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 3613341
1-(3-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884299
1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 3844619
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461329
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 52593579
1-(3-chloro-2-methylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 6470630
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 108896725) is 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cccc(Cl)c2C)cc1OC.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is KUHUWIKZZCQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-11-13(18)5-4-6-14(11)20-17(21)19-10-12-7-8-15(22-2)16(9-12)23-3/h4-9H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 334.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 108896725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).