1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C20H27N7 — CID 111014977

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C20H27N7/c1-4-21-20(22-14-17(26(2)3)16-10-6-5-7-11-16)23-15-19-25-24-18-12-8-9-13-27(18)19/h5-13,17H,4,14-15H2,1-3H3,(H2,21,22,23)
InChIKeySHUZUHBMOMDZFL-UHFFFAOYSA-N
MW365.49 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111014977) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111014977
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C20H27N7/c1-4-21-20(22-14-17(26(2)3)16-10-6-5-7-11-16)23-15-19-25-24-18-12-8-9-13-27(18)19/h5-13,17H,4,14-15H2,1-3H3,(H2,21,22,23)
InChIKeySHUZUHBMOMDZFL-UHFFFAOYSA-N
XLogP2.09
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-methoxy-2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013203
1-ethyl-3-(1-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110949637
1-[2-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780186
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013665
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013664
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111703534
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
1-ethyl-3-[2-(4-methylphenoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111787837
1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013575
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111014977) is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is SHUZUHBMOMDZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-4-21-20(22-14-17(26(2)3)16-10-6-5-7-11-16)23-15-19-25-24-18-12-8-9-13-27(18)19/h5-13,17H,4,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 365.49 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111014977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).