1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

C17H25N5S — CID 111957067

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccnc(N(C)C)c2)s1
InChIInChI=1S/C17H25N5S/c1-5-14-6-7-15(23-14)12-21-17(18-2)20-11-13-8-9-19-16(10-13)22(3)4/h6-10H,5,11-12H2,1-4H3,(H2,18,20,21)
InChIKeyMXVNQEAUUHIKRI-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.64
Rot. Bonds6

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 111957067) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
PubChem CID111957067
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccnc(N(C)C)c2)s1
InChIInChI=1S/C17H25N5S/c1-5-14-6-7-15(23-14)12-21-17(18-2)20-11-13-8-9-19-16(10-13)22(3)4/h6-10H,5,11-12H2,1-4H3,(H2,18,20,21)
InChIKeyMXVNQEAUUHIKRI-UHFFFAOYSA-N
XLogP2.64
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.64
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)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162104
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957433
1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421217
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421216
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951535
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905098

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (CID 111957067) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is CCc1ccc(CN/C(=N\C)NCc2ccnc(N(C)C)c2)s1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is MXVNQEAUUHIKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-5-14-6-7-15(23-14)12-21-17(18-2)20-11-13-8-9-19-16(10-13)22(3)4/h6-10H,5,11-12H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 331.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111957067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).