1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C16H27N5 — CID 111041199

IUPAC1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccnc(N2CCCCC2)c1
InChIInChI=1S/C16H27N5/c1-16(2,3)20-15(17)19-12-13-7-8-18-14(11-13)21-9-5-4-6-10-21/h7-8,11H,4-6,9-10,12H2,1-3H3,(H3,17,19,20)
InChIKeyCAXBBOMTGFVPSS-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.27
Rot. Bonds3

About 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111041199) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111041199
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccnc(N2CCCCC2)c1
InChIInChI=1S/C16H27N5/c1-16(2,3)20-15(17)19-12-13-7-8-18-14(11-13)21-9-5-4-6-10-21/h7-8,11H,4-6,9-10,12H2,1-3H3,(H3,17,19,20)
InChIKeyCAXBBOMTGFVPSS-UHFFFAOYSA-N
XLogP2.27
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.27
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'}

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Related Compounds

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111805504
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111805522
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041260

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111041199) is 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccnc(N2CCCCC2)c1.
What is the InChIKey of 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is CAXBBOMTGFVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-16(2,3)20-15(17)19-12-13-7-8-18-14(11-13)21-9-5-4-6-10-21/h7-8,11H,4-6,9-10,12H2,1-3H3,(H3,17,19,20).
What are the key properties of 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 289.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111041199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).