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

C18H30N4 — CID 111359598

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCC1CCN(CC)C1
InChIInChI=1S/C18H30N4/c1-4-19-18(20-12-16-10-11-22(5-2)14-16)21-13-17-9-7-6-8-15(17)3/h6-9,16H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyWIBMGHNMAWVRAI-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.39
Rot. Bonds6

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

1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 111359598) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
PubChem CID111359598
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCC1CCN(CC)C1
InChIInChI=1S/C18H30N4/c1-4-19-18(20-12-16-10-11-22(5-2)14-16)21-13-17-9-7-6-8-15(17)3/h6-9,16H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyWIBMGHNMAWVRAI-UHFFFAOYSA-N
XLogP2.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.39
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-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111577661
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938355
1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375024
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851527
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111938716

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine (CID 111359598) is 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCC1CCN(CC)C1.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is WIBMGHNMAWVRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-4-19-18(20-12-16-10-11-22(5-2)14-16)21-13-17-9-7-6-8-15(17)3/h6-9,16H,4-5,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 302.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111359598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).