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

C26H32N4O3 — CID 111214429

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32N4O3/c1-4-27-26(28-15-14-20-12-13-23(32-2)24(17-20)33-3)29-18-21-8-10-22(11-9-21)19-30-16-6-5-7-25(30)31/h5-13,16-17H,4,14-15,18-19H2,1-3H3,(H2,27,28,29)
InChIKeyHXVKYEOOIDIGJE-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.21
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (PubChem CID 111214429) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
PubChem CID111214429
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32N4O3/c1-4-27-26(28-15-14-20-12-13-23(32-2)24(17-20)33-3)29-18-21-8-10-22(11-9-21)19-30-16-6-5-7-25(30)31/h5-13,16-17H,4,14-15,18-19H2,1-3H3,(H2,27,28,29)
InChIKeyHXVKYEOOIDIGJE-UHFFFAOYSA-N
XLogP3.21
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.21
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-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111181928
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111209126
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111605378
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111970952
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (CID 111214429) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The InChIKey is HXVKYEOOIDIGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-27-26(28-15-14-20-12-13-23(32-2)24(17-20)33-3)29-18-21-8-10-22(11-9-21)19-30-16-6-5-7-25(30)31/h5-13,16-17H,4,14-15,18-19H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine has a molecular weight of 448.57 g/mol, XLogP of 3.21, 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-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111214429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).