1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C17H21ClN4O — CID 111494192

IUPAC1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCC(C)Oc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN4O/c1-13(23-16-8-5-6-14(18)10-16)11-21-17(19-2)22-12-15-7-3-4-9-20-15/h3-10,13H,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyZYPFEDXOSCEVKQ-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.87
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111494192) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111494192
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NCC(C)Oc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN4O/c1-13(23-16-8-5-6-14(18)10-16)11-21-17(19-2)22-12-15-7-3-4-9-20-15/h3-10,13H,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyZYPFEDXOSCEVKQ-UHFFFAOYSA-N
XLogP2.87
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513609
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111679708
1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491881
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111522080
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111678461
1-[2-(3-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111513070
(2S)-2-(3-chlorophenoxy)-N-(pyridin-2-ylmethyl)butanamide
CID 29057267
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111679162
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111680206
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111511999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 111494192) is 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(\NCc1ccccn1)NCC(C)Oc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is ZYPFEDXOSCEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-13(23-16-8-5-6-14(18)10-16)11-21-17(19-2)22-12-15-7-3-4-9-20-15/h3-10,13H,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 332.84 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111494192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).