1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

C18H30N4 — CID 111938321

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCc2ccc(C)cc2C)C1
InChIInChI=1S/C18H30N4/c1-5-22-9-8-16(13-22)11-20-18(19-4)21-12-17-7-6-14(2)10-15(17)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyVGWZLTRMKTZNHS-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.31
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (PubChem CID 111938321) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
PubChem CID111938321
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCc2ccc(C)cc2C)C1
InChIInChI=1S/C18H30N4/c1-5-22-9-8-16(13-22)11-20-18(19-4)21-12-17-7-6-14(2)10-15(17)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyVGWZLTRMKTZNHS-UHFFFAOYSA-N
XLogP2.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.31
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111938503
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847123
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854307
1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111878200
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111938533
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60855303

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (CID 111938321) is 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is CCN1CCC(CN/C(=N\C)NCc2ccc(C)cc2C)C1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The InChIKey is VGWZLTRMKTZNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-5-22-9-8-16(13-22)11-20-18(19-4)21-12-17-7-6-14(2)10-15(17)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine has a molecular weight of 302.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111938321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).