1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine

C13H18ClN3O — CID 110980785

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O/c1-3-8-16-13(15-2)17-9-10-18-12-6-4-11(14)5-7-12/h3-7H,1,8-10H2,2H3,(H2,15,16,17)
InChIKeyDFTUBNKBGUGZGV-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.07
Rot. Bonds6

About 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine

1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110980785) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110980785
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O/c1-3-8-16-13(15-2)17-9-10-18-12-6-4-11(14)5-7-12/h3-7H,1,8-10H2,2H3,(H2,15,16,17)
InChIKeyDFTUBNKBGUGZGV-UHFFFAOYSA-N
XLogP2.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980726
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
CID 110980541
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179086
1-[2-(2,3-dichlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110979757
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652693
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
N-(4-chlorophenyl)-4-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110981118
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine (CID 110980785) is 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is DFTUBNKBGUGZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-3-8-16-13(15-2)17-9-10-18-12-6-4-11(14)5-7-12/h3-7H,1,8-10H2,2H3,(H2,15,16,17).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 267.76 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).