1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine

C16H28N4 — CID 111227153

IUPAC1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C16H28N4/c1-6-11-18-16(17-3)19-12-15(20(4)5)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3,(H2,17,18,19)
InChIKeyVGIJHUGMRZTNCG-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine

1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine (PubChem CID 111227153) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
PubChem CID111227153
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C16H28N4/c1-6-11-18-16(17-3)19-12-15(20(4)5)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3,(H2,17,18,19)
InChIKeyVGIJHUGMRZTNCG-UHFFFAOYSA-N
XLogP2.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.17
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-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895426
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944556
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193088
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384851
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873899
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine (CID 111227153) is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCC(c1ccc(C)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine?
The InChIKey is VGIJHUGMRZTNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-6-11-18-16(17-3)19-12-15(20(4)5)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine?
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111227153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).