3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea

C11H16ClN3O2 — CID 115193010

IUPAC3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(Cl)cc1CCN(C)C(=O)NN
InChIInChI=1S/C11H16ClN3O2/c1-15(11(16)14-13)6-5-8-7-9(12)3-4-10(8)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyIHIKHBMDUNCTHJ-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.41
Rot. Bonds4

About 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea

3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea (PubChem CID 115193010) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea
PubChem CID115193010
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(Cl)cc1CCN(C)C(=O)NN
InChIInChI=1S/C11H16ClN3O2/c1-15(11(16)14-13)6-5-8-7-9(12)3-4-10(8)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyIHIKHBMDUNCTHJ-UHFFFAOYSA-N
XLogP1.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.41
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

2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
3-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]propan-1-ol
CID 115217130
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,5-difluorophenyl)-1-methylurea
CID 112825322
S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 12769195
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea (CID 115193010) is 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea is COc1ccc(Cl)cc1CCN(C)C(=O)NN.
What is the InChIKey of 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea?
The InChIKey is IHIKHBMDUNCTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-15(11(16)14-13)6-5-8-7-9(12)3-4-10(8)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea?
3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea has a molecular weight of 257.72 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 115193010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).