1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine

C18H23ClN4O2 — CID 111308552

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccnc(OC)c1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2/c1-20-18(22-13-14-8-9-21-17(12-14)24-3)23(2)10-11-25-16-6-4-15(19)5-7-16/h4-9,12H,10-11,13H2,1-3H3,(H,20,22)
InChIKeyUBPOUMOLCICTGU-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.83
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine (PubChem CID 111308552) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
PubChem CID111308552
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccnc(OC)c1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2/c1-20-18(22-13-14-8-9-21-17(12-14)24-3)23(2)10-11-25-16-6-4-15(19)5-7-16/h4-9,12H,10-11,13H2,1-3H3,(H,20,22)
InChIKeyUBPOUMOLCICTGU-UHFFFAOYSA-N
XLogP2.83
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111308499
1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111305913
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111131126
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293346
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111308049
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111308400

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine (CID 111308552) is 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1ccnc(OC)c1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
The InChIKey is UBPOUMOLCICTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-20-18(22-13-14-8-9-21-17(12-14)24-3)23(2)10-11-25-16-6-4-15(19)5-7-16/h4-9,12H,10-11,13H2,1-3H3,(H,20,22).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine has a molecular weight of 362.86 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111308552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).