2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine

C22H33N5O2 — CID 111202776

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H33N5O2/c1-6-23-22(25-14-17-9-11-19(28-4)20(13-17)29-5)26-16-18-10-12-21(24-15-18)27(7-2)8-3/h9-13,15H,6-8,14,16H2,1-5H3,(H2,23,25,26)
InChIKeyFVGGHJJCGNNPQV-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.20
Rot. Bonds10

About 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111202776) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111202776
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H33N5O2/c1-6-23-22(25-14-17-9-11-19(28-4)20(13-17)29-5)26-16-18-10-12-21(24-15-18)27(7-2)8-3/h9-13,15H,6-8,14,16H2,1-5H3,(H2,23,25,26)
InChIKeyFVGGHJJCGNNPQV-UHFFFAOYSA-N
XLogP3.20
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.20
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

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111233257
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-propylguanidine
CID 111228303
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200609
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111201850
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967537
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535184
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111200698
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine (CID 111202776) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is FVGGHJJCGNNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-6-23-22(25-14-17-9-11-19(28-4)20(13-17)29-5)26-16-18-10-12-21(24-15-18)27(7-2)8-3/h9-13,15H,6-8,14,16H2,1-5H3,(H2,23,25,26).
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 399.54 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111202776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).