2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine

C16H29N5S — CID 111628140

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCCSC
InChIInChI=1S/C16H29N5S/c1-5-17-16(19-9-6-7-11-22-4)20-13-14-8-10-18-15(12-14)21(2)3/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,19,20)
InChIKeyWARNLIDXKBFPHJ-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.35
Rot. Bonds9

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628140) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628140
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCCSC
InChIInChI=1S/C16H29N5S/c1-5-17-16(19-9-6-7-11-22-4)20-13-14-8-10-18-15(12-14)21(2)3/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,19,20)
InChIKeyWARNLIDXKBFPHJ-UHFFFAOYSA-N
XLogP2.35
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973738
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280729
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135048
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111649697
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111868898
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147090
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402729
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417028

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (CID 111628140) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCCSC.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is WARNLIDXKBFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-5-17-16(19-9-6-7-11-22-4)20-13-14-8-10-18-15(12-14)21(2)3/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,19,20).
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 323.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).