1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine

C14H18ClN3O — CID 111680392

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O/c1-4-9-17-14(16-3)18-10-11(2)19-13-7-5-12(15)6-8-13/h1,5-8,11H,9-10H2,2-3H3,(H2,16,17,18)
InChIKeyIUYLRCUJZVLMCD-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 111680392) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID111680392
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O/c1-4-9-17-14(16-3)18-10-11(2)19-13-7-5-12(15)6-8-13/h1,5-8,11H,9-10H2,2-3H3,(H2,16,17,18)
InChIKeyIUYLRCUJZVLMCD-UHFFFAOYSA-N
XLogP1.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111682632
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111513063
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111680452
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111680735
1-[2-(4-chlorophenoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111680844
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111680494

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine (CID 111680392) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is IUYLRCUJZVLMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-4-9-17-14(16-3)18-10-11(2)19-13-7-5-12(15)6-8-13/h1,5-8,11H,9-10H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 279.77 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111680392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).