2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C21H30N4O3 — CID 111083443

IUPAC2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCCCOc1ncccc1C/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N4O3/c1-4-5-13-28-20-17(7-6-11-23-20)15-25-21(22)24-12-10-16-8-9-18(26-2)19(14-16)27-3/h6-9,11,14H,4-5,10,12-13,15H2,1-3H3,(H3,22,24,25)
InChIKeyYXIFBYLXXZDUAL-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.92
Rot. Bonds11

About 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111083443) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111083443
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCCCOc1ncccc1C/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N4O3/c1-4-5-13-28-20-17(7-6-11-23-20)15-25-21(22)24-12-10-16-8-9-18(26-2)19(14-16)27-3/h6-9,11,14H,4-5,10,12-13,15H2,1-3H3,(H3,22,24,25)
InChIKeyYXIFBYLXXZDUAL-UHFFFAOYSA-N
XLogP2.92
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.92
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

2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051426
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111038122
1-butyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111050524
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588756
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111083416
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111083443) is 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is CCCCOc1ncccc1C/N=C(\N)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is YXIFBYLXXZDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-4-5-13-28-20-17(7-6-11-23-20)15-25-21(22)24-12-10-16-8-9-18(26-2)19(14-16)27-3/h6-9,11,14H,4-5,10,12-13,15H2,1-3H3,(H3,22,24,25).
What are the key properties of 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 386.50 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111083443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).