3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea

C10H14ClN3O2 — CID 115192735

IUPAC3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NN)cc1Cl
InChIInChI=1S/C10H14ClN3O2/c1-14(10(15)13-12)6-7-3-4-9(16-2)8(11)5-7/h3-5H,6,12H2,1-2H3,(H,13,15)
InChIKeyRYFVDOFGGCZOHB-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.36
Rot. Bonds3

About 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea

3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 115192735) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
PubChem CID115192735
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NN)cc1Cl
InChIInChI=1S/C10H14ClN3O2/c1-14(10(15)13-12)6-7-3-4-9(16-2)8(11)5-7/h3-5H,6,12H2,1-2H3,(H,13,15)
InChIKeyRYFVDOFGGCZOHB-UHFFFAOYSA-N
XLogP1.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
CID 115192752
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
CID 115169236
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
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1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
CID 61031323
3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115192837
3-amino-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 115192722
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea
CID 115193010

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea (CID 115192735) is 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NN)cc1Cl.
What is the InChIKey of 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is RYFVDOFGGCZOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-14(10(15)13-12)6-7-3-4-9(16-2)8(11)5-7/h3-5H,6,12H2,1-2H3,(H,13,15).
What are the key properties of 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea?
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 243.69 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 115192735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).