1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C17H28N4 — CID 111360923

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCC1CCCN1C
InChIInChI=1S/C17H28N4/c1-4-18-17(20-13-16-10-7-11-21(16)3)19-12-15-9-6-5-8-14(15)2/h5-6,8-9,16H,4,7,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyJCODZKFGUQEWJD-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.14
Rot. Bonds5

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111360923) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111360923
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCC1CCCN1C
InChIInChI=1S/C17H28N4/c1-4-18-17(20-13-16-10-7-11-21(16)3)19-12-15-9-6-5-8-14(15)2/h5-6,8-9,16H,4,7,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyJCODZKFGUQEWJD-UHFFFAOYSA-N
XLogP2.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.14
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

1-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360161
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899427
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111880141
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111359598
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111592266
2-(cyclopropylmethyl)-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111870622

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 111360923) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCC1CCCN1C.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is JCODZKFGUQEWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-18-17(20-13-16-10-7-11-21(16)3)19-12-15-9-6-5-8-14(15)2/h5-6,8-9,16H,4,7,10-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111360923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).