2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine

C16H28N4 — CID 110953942

IUPAC2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC(C)(C)N(C)C
InChIInChI=1S/C16H28N4/c1-6-17-15(19-13-16(2,3)20(4)5)18-12-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H2,17,18,19)
InChIKeyNSNJNQRHBHQPAK-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.08
Rot. Bonds6

About 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine

2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine (PubChem CID 110953942) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
PubChem CID110953942
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC(C)(C)N(C)C
InChIInChI=1S/C16H28N4/c1-6-17-15(19-13-16(2,3)20(4)5)18-12-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H2,17,18,19)
InChIKeyNSNJNQRHBHQPAK-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
CID 110954727
2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
CID 111758662
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418550
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947772
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine?
The IUPAC name of 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine (CID 110953942) is 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine.
What is the SMILES notation for 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine?
The canonical SMILES for 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCC(C)(C)N(C)C.
What is the InChIKey of 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine?
The InChIKey is NSNJNQRHBHQPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-6-17-15(19-13-16(2,3)20(4)5)18-12-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine?
2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine is sourced from PubChem (CID 110953942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).