1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine

C21H34N4O — CID 109393734

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCOCC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C21H34N4O/c1-18(25(3)17-20-7-5-4-6-8-20)9-13-23-21(22-2)24-14-10-19-11-15-26-16-12-19/h4-8,11,18H,9-10,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyVTUWQVHSDQIHHY-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.80
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine

1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine (PubChem CID 109393734) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
PubChem CID109393734
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCOCC1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C21H34N4O/c1-18(25(3)17-20-7-5-4-6-8-20)9-13-23-21(22-2)24-14-10-19-11-15-26-16-12-19/h4-8,11,18H,9-10,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyVTUWQVHSDQIHHY-UHFFFAOYSA-N
XLogP2.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111719596
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111719045
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111719476
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109392300

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine (CID 109393734) is 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCCC1=CCOCC1)NCCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The InChIKey is VTUWQVHSDQIHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18(25(3)17-20-7-5-4-6-8-20)9-13-23-21(22-2)24-14-10-19-11-15-26-16-12-19/h4-8,11,18H,9-10,12-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine has a molecular weight of 358.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109393734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).