1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine

C13H21N5 — CID 110980213

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccnc1N(C)C
InChIInChI=1S/C13H21N5/c1-5-8-16-13(14-2)17-10-11-7-6-9-15-12(11)18(3)4/h5-7,9H,1,8,10H2,2-4H3,(H2,14,16,17)
InChIKeyJGPXEBLAGRWKFI-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.00
Rot. Bonds5

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110980213) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110980213
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccnc1N(C)C
InChIInChI=1S/C13H21N5/c1-5-8-16-13(14-2)17-10-11-7-6-9-15-12(11)18(3)4/h5-7,9H,1,8,10H2,2-4H3,(H2,14,16,17)
InChIKeyJGPXEBLAGRWKFI-UHFFFAOYSA-N
XLogP1.00
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.00
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-tert-butyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110964708
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390300
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110979717
2-methyl-1-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 119116299
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
CID 111330502
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718329
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981483
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790732
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983297
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110979986

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine (CID 110980213) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1cccnc1N(C)C.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is JGPXEBLAGRWKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-5-8-16-13(14-2)17-10-11-7-6-9-15-12(11)18(3)4/h5-7,9H,1,8,10H2,2-4H3,(H2,14,16,17).
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 247.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110980213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).