2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

C18H32N4O2 — CID 111202070

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCN(C)C(C)C
InChIInChI=1S/C18H32N4O2/c1-7-19-18(20-10-11-22(4)14(2)3)21-13-15-8-9-16(23-5)17(12-15)24-6/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,19,20,21)
InChIKeyIWWXXBCFPOWZFU-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.10
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (PubChem CID 111202070) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
PubChem CID111202070
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCN(C)C(C)C
InChIInChI=1S/C18H32N4O2/c1-7-19-18(20-10-11-22(4)14(2)3)21-13-15-8-9-16(23-5)17(12-15)24-6/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,19,20,21)
InChIKeyIWWXXBCFPOWZFU-UHFFFAOYSA-N
XLogP2.10
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.10
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111200648
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783252
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111247952
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836087
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111201727
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111131057
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248070

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (CID 111202070) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCN(C)C(C)C.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is IWWXXBCFPOWZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-7-19-18(20-10-11-22(4)14(2)3)21-13-15-8-9-16(23-5)17(12-15)24-6/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).