1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine

C16H27N3 — CID 111549261

IUPAC1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESCCN/C(=N\C)NCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27N3/c1-5-18-16(17-4)19-12-6-7-14-8-10-15(11-9-14)13(2)3/h8-11,13H,5-7,12H2,1-4H3,(H2,17,18,19)
InChIKeyPIAWLNOBFFNITO-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.93
Rot. Bonds6

About 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine

1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine (PubChem CID 111549261) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
PubChem CID111549261
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESCCN/C(=N\C)NCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27N3/c1-5-18-16(17-4)19-12-6-7-14-8-10-15(11-9-14)13(2)3/h8-11,13H,5-7,12H2,1-4H3,(H2,17,18,19)
InChIKeyPIAWLNOBFFNITO-UHFFFAOYSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-ethoxyethyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549448
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979977
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111549518
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549237
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979960
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111549497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine (CID 111549261) is 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine is CCN/C(=N\C)NCCCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The InChIKey is PIAWLNOBFFNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-5-18-16(17-4)19-12-6-7-14-8-10-15(11-9-14)13(2)3/h8-11,13H,5-7,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine has a molecular weight of 261.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine is sourced from PubChem (CID 111549261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).