2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C19H33N3O3 — CID 111829239

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NC(C)COC
InChIInChI=1S/C19H33N3O3/c1-6-20-19(22-15(3)14-23-4)21-12-8-9-16-10-11-17(24-5)18(13-16)25-7-2/h10-11,13,15H,6-9,12,14H2,1-5H3,(H2,20,21,22)
InChIKeyBFNZKHNSJOCFKV-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.62
Rot. Bonds11

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111829239) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111829239
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NC(C)COC
InChIInChI=1S/C19H33N3O3/c1-6-20-19(22-15(3)14-23-4)21-12-8-9-16-10-11-17(24-5)18(13-16)25-7-2/h10-11,13,15H,6-9,12,14H2,1-5H3,(H2,20,21,22)
InChIKeyBFNZKHNSJOCFKV-UHFFFAOYSA-N
XLogP2.62
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001659
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827808
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine
CID 111574965
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111829239) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NC(C)COC.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is BFNZKHNSJOCFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-6-20-19(22-15(3)14-23-4)21-12-8-9-16-10-11-17(24-5)18(13-16)25-7-2/h10-11,13,15H,6-9,12,14H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 351.49 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111829239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).