2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine

C13H28N4 — CID 122691168

IUPAC2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCC1CCNCC1)NC(C)C
InChIInChI=1S/C13H28N4/c1-10(2)16-13(17-11(3)4)15-9-12-5-7-14-8-6-12/h10-12,14H,5-9H2,1-4H3,(H2,15,16,17)
InChIKeyAMZHTXVQZYHVPK-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.34
Rot. Bonds4

About 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine

2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine (PubChem CID 122691168) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine
PubChem CID122691168
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCC1CCNCC1)NC(C)C
InChIInChI=1S/C13H28N4/c1-10(2)16-13(17-11(3)4)15-9-12-5-7-14-8-6-12/h10-12,14H,5-9H2,1-4H3,(H2,15,16,17)
InChIKeyAMZHTXVQZYHVPK-UHFFFAOYSA-N
XLogP1.34
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine?
The IUPAC name of 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine (CID 122691168) is 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine?
The canonical SMILES for 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine is CC(C)NC(=NCC1CCNCC1)NC(C)C.
What is the InChIKey of 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine?
The InChIKey is AMZHTXVQZYHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-10(2)16-13(17-11(3)4)15-9-12-5-7-14-8-6-12/h10-12,14H,5-9H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine?
2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-4-ylmethyl)-1,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 122691168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).