3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine

C19H32N4 — CID 111289215

IUPAC3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
SMILESCCN1CCCC(CN/C(=N/C)N(C)Cc2ccc(C)cc2)C1
InChIInChI=1S/C19H32N4/c1-5-23-12-6-7-18(15-23)13-21-19(20-3)22(4)14-17-10-8-16(2)9-11-17/h8-11,18H,5-7,12-15H2,1-4H3,(H,20,21)
InChIKeyQQBLRUMBANACBJ-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.73
Rot. Bonds5

About 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine

3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine (PubChem CID 111289215) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
PubChem CID111289215
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
SMILESCCN1CCCC(CN/C(=N/C)N(C)Cc2ccc(C)cc2)C1
InChIInChI=1S/C19H32N4/c1-5-23-12-6-7-18(15-23)13-21-19(20-3)22(4)14-17-10-8-16(2)9-11-17/h8-11,18H,5-7,12-15H2,1-4H3,(H,20,21)
InChIKeyQQBLRUMBANACBJ-UHFFFAOYSA-N
XLogP2.73
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111283074
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111275861
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111272852
1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111293891
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874352
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111286026

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine (CID 111289215) is 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine is CCN1CCCC(CN/C(=N/C)N(C)Cc2ccc(C)cc2)C1.
What is the InChIKey of 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The InChIKey is QQBLRUMBANACBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-5-23-12-6-7-18(15-23)13-21-19(20-3)22(4)14-17-10-8-16(2)9-11-17/h8-11,18H,5-7,12-15H2,1-4H3,(H,20,21).
What are the key properties of 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine has a molecular weight of 316.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111289215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).