1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine

C21H32N6 — CID 111330502

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
SMILESCCN(CCN/C(=N\C)NCc1cccnc1N(C)C)c1cccc(C)c1
InChIInChI=1S/C21H32N6/c1-6-27(19-11-7-9-17(2)15-19)14-13-24-21(22-3)25-16-18-10-8-12-23-20(18)26(4)5/h7-12,15H,6,13-14,16H2,1-5H3,(H2,22,24,25)
InChIKeyXDQLZQKPNZWZAI-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.65
Rot. Bonds8

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine (PubChem CID 111330502) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
PubChem CID111330502
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
SMILESCCN(CCN/C(=N\C)NCc1cccnc1N(C)C)c1cccc(C)c1
InChIInChI=1S/C21H32N6/c1-6-27(19-11-7-9-17(2)15-19)14-13-24-21(22-3)25-16-18-10-8-12-23-20(18)26(4)5/h7-12,15H,6,13-14,16H2,1-5H3,(H2,22,24,25)
InChIKeyXDQLZQKPNZWZAI-UHFFFAOYSA-N
XLogP2.65
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390300
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
CID 111964900
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111330630
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111330629
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111330555
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980213
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111330654
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015378

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine (CID 111330502) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine is CCN(CCN/C(=N\C)NCc1cccnc1N(C)C)c1cccc(C)c1.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine?
The InChIKey is XDQLZQKPNZWZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-6-27(19-11-7-9-17(2)15-19)14-13-24-21(22-3)25-16-18-10-8-12-23-20(18)26(4)5/h7-12,15H,6,13-14,16H2,1-5H3,(H2,22,24,25).
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine has a molecular weight of 368.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine is sourced from PubChem (CID 111330502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).