1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea

C9H12ClN3O2 — CID 103293245

IUPAC1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
SMILESCOc1cccc(Cl)c1CNC(=O)NN
InChIInChI=1S/C9H12ClN3O2/c1-15-8-4-2-3-7(10)6(8)5-12-9(14)13-11/h2-4H,5,11H2,1H3,(H2,12,13,14)
InChIKeyZPRBKMUFKSBFNA-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.02
Rot. Bonds3

About 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea

1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea (PubChem CID 103293245) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
PubChem CID103293245
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
SMILESCOc1cccc(Cl)c1CNC(=O)NN
InChIInChI=1S/C9H12ClN3O2/c1-15-8-4-2-3-7(10)6(8)5-12-9(14)13-11/h2-4H,5,11H2,1H3,(H2,12,13,14)
InChIKeyZPRBKMUFKSBFNA-UHFFFAOYSA-N
XLogP1.02
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.02
H-Bond Donors ≤ 53
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

methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
5-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292504
4-(aminomethyl)-N-[(2-chloro-6-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 103292345
N-[(2-chloro-6-methoxyphenyl)methyl]-5-hydrazinylpyrazine-2-carboxamide
CID 107378745
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
(2R)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-2-phenylacetamide
CID 103292472
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292496
(2S)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpentanamide
CID 103292466
(2R)-2-[(2-chloro-6-methoxyphenyl)methylcarbamoylamino]pentanoic acid
CID 107567819
1-[(2-chloro-6-methoxyphenyl)methyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99829367

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea (CID 103293245) is 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea is COc1cccc(Cl)c1CNC(=O)NN.
What is the InChIKey of 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea?
The InChIKey is ZPRBKMUFKSBFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-15-8-4-2-3-7(10)6(8)5-12-9(14)13-11/h2-4H,5,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea?
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea has a molecular weight of 229.67 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea is sourced from PubChem (CID 103293245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).