1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C24H34N4O3 — CID 111645250

IUPAC1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccnc(Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H34N4O3/c1-18-5-6-22(13-19(18)2)31-23-14-20(7-10-26-23)15-28-24(25-3)27-9-4-11-29-16-21-8-12-30-17-21/h5-7,10,13-14,21H,4,8-9,11-12,15-17H2,1-3H3,(H2,25,27,28)
InChIKeyKGZFYHZHQUISCT-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.60
Rot. Bonds10

About 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645250) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645250
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccnc(Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H34N4O3/c1-18-5-6-22(13-19(18)2)31-23-14-20(7-10-26-23)15-28-24(25-3)27-9-4-11-29-16-21-8-12-30-17-21/h5-7,10,13-14,21H,4,8-9,11-12,15-17H2,1-3H3,(H2,25,27,28)
InChIKeyKGZFYHZHQUISCT-UHFFFAOYSA-N
XLogP3.60
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647152
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641888
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409602
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894270
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643731
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111646662
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645744
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646959
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645568
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647155

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645250) is 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCc1ccnc(Oc2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is KGZFYHZHQUISCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-18-5-6-22(13-19(18)2)31-23-14-20(7-10-26-23)15-28-24(25-3)27-9-4-11-29-16-21-8-12-30-17-21/h5-7,10,13-14,21H,4,8-9,11-12,15-17H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 426.56 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).