1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea

C10H13F2N3O2 — CID 115192963

IUPAC1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
SMILESCOc1cc(F)c(CCNC(=O)NN)cc1F
InChIInChI=1S/C10H13F2N3O2/c1-17-9-5-7(11)6(4-8(9)12)2-3-14-10(16)15-13/h4-5H,2-3,13H2,1H3,(H2,14,15,16)
InChIKeySTCAWXUBAVEMGM-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.69
Rot. Bonds4

About 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea

1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea (PubChem CID 115192963) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
PubChem CID115192963
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
SMILESCOc1cc(F)c(CCNC(=O)NN)cc1F
InChIInChI=1S/C10H13F2N3O2/c1-17-9-5-7(11)6(4-8(9)12)2-3-14-10(16)15-13/h4-5H,2-3,13H2,1H3,(H2,14,15,16)
InChIKeySTCAWXUBAVEMGM-UHFFFAOYSA-N
XLogP0.69
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.69
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

2-(2,5-difluoro-4-methoxyphenyl)ethylcarbamic acid
CID 115171185
3-(2,5-difluoro-4-methoxyphenyl)propanehydrazide
CID 116843529
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
CID 112518457
1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea
CID 115192937
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
CID 115223282
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
1-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168702
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
2-amino-N-[(2,5-difluoro-4-methoxyphenyl)methyl]propanamide
CID 115152405
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea (CID 115192963) is 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea is COc1cc(F)c(CCNC(=O)NN)cc1F.
What is the InChIKey of 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea?
The InChIKey is STCAWXUBAVEMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-17-9-5-7(11)6(4-8(9)12)2-3-14-10(16)15-13/h4-5H,2-3,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea?
1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea has a molecular weight of 245.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 115192963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).