1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C20H34N4 — CID 111243791

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C20H34N4/c1-5-21-20(22-13-18-10-8-17(4)9-11-18)23-14-19-7-6-12-24(15-19)16(2)3/h8-11,16,19H,5-7,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyUIMGXINELIJBKB-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.17
Rot. Bonds6

About 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111243791) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111243791
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C20H34N4/c1-5-21-20(22-13-18-10-8-17(4)9-11-18)23-14-19-7-6-12-24(15-19)16(2)3/h8-11,16,19H,5-7,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyUIMGXINELIJBKB-UHFFFAOYSA-N
XLogP3.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111176714
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111902283
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111535348
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111605866
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769074
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109446606

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111243791) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is UIMGXINELIJBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-5-21-20(22-13-18-10-8-17(4)9-11-18)23-14-19-7-6-12-24(15-19)16(2)3/h8-11,16,19H,5-7,12-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 330.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111243791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).