2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine

C16H27N3O2 — CID 111026044

IUPAC2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
SMILESCCOc1ccc(CC/N=C(\N)NC(C)C)cc1OCC
InChIInChI=1S/C16H27N3O2/c1-5-20-14-8-7-13(11-15(14)21-6-2)9-10-18-16(17)19-12(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,17,18,19)
InChIKeyQPMSLQCQJOOODA-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.34
Rot. Bonds8

About 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine

2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine (PubChem CID 111026044) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
PubChem CID111026044
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
SMILESCCOc1ccc(CC/N=C(\N)NC(C)C)cc1OCC
InChIInChI=1S/C16H27N3O2/c1-5-20-14-8-7-13(11-15(14)21-6-2)9-10-18-16(17)19-12(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,17,18,19)
InChIKeyQPMSLQCQJOOODA-UHFFFAOYSA-N
XLogP2.34
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111026080
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111026079
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-propan-2-ylpropanamide
CID 60906218
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
CID 111245699
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
1-cyclohexyl-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111575006
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
3-(3,4-diethoxyphenyl)propanamide
CID 28631811

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine (CID 111026044) is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine is CCOc1ccc(CC/N=C(\N)NC(C)C)cc1OCC.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine?
The InChIKey is QPMSLQCQJOOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-20-14-8-7-13(11-15(14)21-6-2)9-10-18-16(17)19-12(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine?
2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine has a molecular weight of 293.41 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111026044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).