2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine

C18H30N4 — CID 136926221

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCC(C)N(C)Cc1ccccc1)NCC
InChIInChI=1S/C18H30N4/c1-5-13-20-18(19-6-2)21-14-12-16(3)22(4)15-17-10-8-7-9-11-17/h5,7-11,16H,1,6,12-15H2,2-4H3,(H2,19,20,21)
InChIKeyDBEUWGUNLPZDNM-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.64
Rot. Bonds9

About 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine

2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 136926221) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID136926221
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCC(C)N(C)Cc1ccccc1)NCC
InChIInChI=1S/C18H30N4/c1-5-13-20-18(19-6-2)21-14-12-16(3)22(4)15-17-10-8-7-9-11-17/h5,7-11,16H,1,6,12-15H2,2-4H3,(H2,19,20,21)
InChIKeyDBEUWGUNLPZDNM-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine
CID 111779424
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111719576
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981952
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925847
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 111719144

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine (CID 136926221) is 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/CCC(C)N(C)Cc1ccccc1)NCC.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is DBEUWGUNLPZDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-5-13-20-18(19-6-2)21-14-12-16(3)22(4)15-17-10-8-7-9-11-17/h5,7-11,16H,1,6,12-15H2,2-4H3,(H2,19,20,21).
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine?
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 302.47 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 136926221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).