1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine

C21H30N4O — CID 111198772

IUPAC1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCCCc1ccccc1
InChIInChI=1S/C21H30N4O/c1-5-22-21(23-13-9-12-18-10-7-6-8-11-18)25-15-19-17(3)20(26-4)16(2)14-24-19/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3,(H2,22,23,25)
InChIKeyFHJHTEVWSYMTRV-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.39
Rot. Bonds8

About 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111198772) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine
PubChem CID111198772
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCCCc1ccccc1
InChIInChI=1S/C21H30N4O/c1-5-22-21(23-13-9-12-18-10-7-6-8-11-18)25-15-19-17(3)20(26-4)16(2)14-24-19/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3,(H2,22,23,25)
InChIKeyFHJHTEVWSYMTRV-UHFFFAOYSA-N
XLogP3.39
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191749
1-(4-ethoxybutyl)-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111945685
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614453
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589737
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111213459
3-[2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670400
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417017
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111877573
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648132
2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365894

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine (CID 111198772) is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine is CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is FHJHTEVWSYMTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-22-21(23-13-9-12-18-10-7-6-8-11-18)25-15-19-17(3)20(26-4)16(2)14-24-19/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine?
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111198772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).