1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine

C16H27N3 — CID 111178642

IUPAC1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCCc1cccc(C)c1
InChIInChI=1S/C16H27N3/c1-5-17-16(19-12-13(2)3)18-10-9-15-8-6-7-14(4)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeySYAJUOMIXCETEW-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.75
Rot. Bonds6

About 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine

1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 111178642) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID111178642
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCCc1cccc(C)c1
InChIInChI=1S/C16H27N3/c1-5-17-16(19-12-13(2)3)18-10-9-15-8-6-7-14(4)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeySYAJUOMIXCETEW-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-ethyl-2-(2-methylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136184
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941351
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111353749
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382924
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180650
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180480

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine (CID 111178642) is 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)C)NCCc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is SYAJUOMIXCETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-5-17-16(19-12-13(2)3)18-10-9-15-8-6-7-14(4)11-15/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine?
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 261.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111178642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).