1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

C16H18ClN3O3 — CID 108896754

IUPAC1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(N)c(Cl)c2)cc1OC
InChIInChI=1S/C16H18ClN3O3/c1-22-14-6-3-10(7-15(14)23-2)9-19-16(21)20-11-4-5-13(18)12(17)8-11/h3-8H,9,18H2,1-2H3,(H2,19,20,21)
InChIKeyHXKFYLXGEGRQOY-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.26
Rot. Bonds5

About 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 108896754) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID108896754
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(N)c(Cl)c2)cc1OC
InChIInChI=1S/C16H18ClN3O3/c1-22-14-6-3-10(7-15(14)23-2)9-19-16(21)20-11-4-5-13(18)12(17)8-11/h3-8H,9,18H2,1-2H3,(H2,19,20,21)
InChIKeyHXKFYLXGEGRQOY-UHFFFAOYSA-N
XLogP3.26
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-chlorophenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108899226
1-(4-amino-3-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867663
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 142259759
N'-(3-chloro-4-methylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]oxamide
CID 108985903
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
1-(4-amino-3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866651
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896725

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 108896754) is 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc(N)c(Cl)c2)cc1OC.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is HXKFYLXGEGRQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-22-14-6-3-10(7-15(14)23-2)9-19-16(21)20-11-4-5-13(18)12(17)8-11/h3-8H,9,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 335.79 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 108896754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).