1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

C17H28N4 — CID 111900559

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCC(C1CC1)N(C)C
InChIInChI=1S/C17H28N4/c1-13-6-5-7-14(10-13)11-19-17(18-2)20-12-16(21(3)4)15-8-9-15/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyHVJCFWMUGZXWIM-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.00
Rot. Bonds6

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900559) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
PubChem CID111900559
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCC(C1CC1)N(C)C
InChIInChI=1S/C17H28N4/c1-13-6-5-7-14(10-13)11-19-17(18-2)20-12-16(21(3)4)15-8-9-15/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyHVJCFWMUGZXWIM-UHFFFAOYSA-N
XLogP2.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.00
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-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257605
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198653
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394018
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901051
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197586
3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668519
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429562
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901048
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (CID 111900559) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(C)c1)NCC(C1CC1)N(C)C.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The InChIKey is HVJCFWMUGZXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-13-6-5-7-14(10-13)11-19-17(18-2)20-12-16(21(3)4)15-8-9-15/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).