1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

C20H28N4O3 — CID 111202880

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)C)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N4O3/c1-14(2)27-19-9-7-16(12-22-19)13-24-20(21-3)23-11-15-6-8-17(25-4)18(10-15)26-5/h6-10,12,14H,11,13H2,1-5H3,(H2,21,23,24)
InChIKeyRWXGCAIUBBLSBK-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.75
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (PubChem CID 111202880) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
PubChem CID111202880
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)C)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N4O3/c1-14(2)27-19-9-7-16(12-22-19)13-24-20(21-3)23-11-15-6-8-17(25-4)18(10-15)26-5/h6-10,12,14H,11,13H2,1-5H3,(H2,21,23,24)
InChIKeyRWXGCAIUBBLSBK-UHFFFAOYSA-N
XLogP2.75
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111202879
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111218040
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111131445
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111233350
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268429
2-methyl-1-(2-methylsulfanylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111343707
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202755
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260114
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111691481
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111201127

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (CID 111202880) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccc(OC(C)C)nc1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The InChIKey is RWXGCAIUBBLSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(2)27-19-9-7-16(12-22-19)13-24-20(21-3)23-11-15-6-8-17(25-4)18(10-15)26-5/h6-10,12,14H,11,13H2,1-5H3,(H2,21,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine has a molecular weight of 372.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111202880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).