2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine

C20H36N4O — CID 22500514

IUPAC2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine
SMILESN/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCOCCN1CCCC1
InChIInChI=1S/C20H36N4O/c21-19(22-3-7-25-8-6-24-4-1-2-5-24)23-15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-18H,1-15H2,(H3,21,22,23)
InChIKeyWMCDOEMNUMTWND-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.22
Rot. Bonds8

About 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine

2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine (PubChem CID 22500514) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine
PubChem CID22500514
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine
SMILESN/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCOCCN1CCCC1
InChIInChI=1S/C20H36N4O/c21-19(22-3-7-25-8-6-24-4-1-2-5-24)23-15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-18H,1-15H2,(H3,21,22,23)
InChIKeyWMCDOEMNUMTWND-UHFFFAOYSA-N
XLogP2.22
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine?
The IUPAC name of 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine (CID 22500514) is 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine.
What is the SMILES notation for 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine?
The canonical SMILES for 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine is N/C(=N\CC12CC3CC(CC(C3)C1)C2)NCCOCCN1CCCC1.
What is the InChIKey of 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine?
The InChIKey is WMCDOEMNUMTWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c21-19(22-3-7-25-8-6-24-4-1-2-5-24)23-15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-18H,1-15H2,(H3,21,22,23).
What are the key properties of 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine?
2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine has a molecular weight of 348.54 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine is sourced from PubChem (CID 22500514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).