1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea

C10H14ClN3O2 — CID 115192925

IUPAC1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NN)c(Cl)c1
InChIInChI=1S/C10H14ClN3O2/c1-16-8-3-2-7(9(11)6-8)4-5-13-10(15)14-12/h2-3,6H,4-5,12H2,1H3,(H2,13,14,15)
InChIKeyJEFYBGYOGFFIQD-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.06
Rot. Bonds4

About 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea

1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea (PubChem CID 115192925) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
PubChem CID115192925
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NN)c(Cl)c1
InChIInChI=1S/C10H14ClN3O2/c1-16-8-3-2-7(9(11)6-8)4-5-13-10(15)14-12/h2-3,6H,4-5,12H2,1H3,(H2,13,14,15)
InChIKeyJEFYBGYOGFFIQD-UHFFFAOYSA-N
XLogP1.06
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.06
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

1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
2-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]acetamide
CID 96676269
3-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]propanamide
CID 115153007
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
N-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 110789762
N-[2-(2-chloro-4-methoxyphenyl)ethyl]pyridine-4-carboxamide;hydrochloride
CID 110789764
4-acetamido-N-[2-(2-chloro-4-methoxyphenyl)ethyl]benzamide
CID 110795800
N'-[2-(2-chloro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195439
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
N-[(2-chloro-4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 115167187

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea (CID 115192925) is 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NN)c(Cl)c1.
What is the InChIKey of 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea?
The InChIKey is JEFYBGYOGFFIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-16-8-3-2-7(9(11)6-8)4-5-13-10(15)14-12/h2-3,6H,4-5,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea?
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea has a molecular weight of 243.69 g/mol, XLogP of 1.06, 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-chloro-4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 115192925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).