1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine

C16H20N4O2 — CID 111023378

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
SMILESCOc1ccc(CN/C(N)=N/Cc2cccnc2)cc1OC
InChIInChI=1S/C16H20N4O2/c1-21-14-6-5-12(8-15(14)22-2)10-19-16(17)20-11-13-4-3-7-18-9-13/h3-9H,10-11H2,1-2H3,(H3,17,19,20)
InChIKeyJMUROSKKXCNADQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.70
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine

1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine (PubChem CID 111023378) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
PubChem CID111023378
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
SMILESCOc1ccc(CN/C(N)=N/Cc2cccnc2)cc1OC
InChIInChI=1S/C16H20N4O2/c1-21-14-6-5-12(8-15(14)22-2)10-19-16(17)20-11-13-4-3-7-18-9-13/h3-9H,10-11H2,1-2H3,(H3,17,19,20)
InChIKeyJMUROSKKXCNADQ-UHFFFAOYSA-N
XLogP1.70
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-ylpropanamide
CID 9269124
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050577
2-[(Z)-(1-amino-2-pyridin-3-ylethylidene)amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 132968535

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine (CID 111023378) is 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine is COc1ccc(CN/C(N)=N/Cc2cccnc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine?
The InChIKey is JMUROSKKXCNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-21-14-6-5-12(8-15(14)22-2)10-19-16(17)20-11-13-4-3-7-18-9-13/h3-9H,10-11H2,1-2H3,(H3,17,19,20).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine has a molecular weight of 300.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111023378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).