1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride

C21H40Cl2N4 — CID 22500393

IUPAC1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCN1CCCC1)NCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38N4.2ClH/c22-20(24-7-4-10-25-8-1-2-9-25)23-6-3-5-21-14-17-11-18(15-21)13-19(12-17)16-21;;/h17-19H,1-16H2,(H3,22,23,24);2*1H
InChIKeySDVNLNYMLOZFOS-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.22
Rot. Bonds8

About 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride

1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride (PubChem CID 22500393) has the molecular formula C21H40Cl2N4 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride
PubChem CID22500393
Molecular FormulaC21H40Cl2N4
Molecular Weight419.49 g/mol
Exact Mass418.26
IUPAC Name1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCN1CCCC1)NCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38N4.2ClH/c22-20(24-7-4-10-25-8-1-2-9-25)23-6-3-5-21-14-17-11-18(15-21)13-19(12-17)16-21;;/h17-19H,1-16H2,(H3,22,23,24);2*1H
InChIKeySDVNLNYMLOZFOS-UHFFFAOYSA-N
XLogP4.22
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-adamantylmethyl)-1-[5-(azocan-1-yl)pentyl]guanidine;dihydrochloride
CID 22500553
2-(1-adamantylmethyl)-1-[2-(2-pyrrolidin-1-ylethoxy)ethyl]guanidine
CID 22500514
2-(1-adamantylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111026426
1-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991555
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-hydroxy-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991903
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride?
The IUPAC name of 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride (CID 22500393) is 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride?
The canonical SMILES for 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride is Cl.Cl.N/C(=N\CCCN1CCCC1)NCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride?
The InChIKey is SDVNLNYMLOZFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4.2ClH/c22-20(24-7-4-10-25-8-1-2-9-25)23-6-3-5-21-14-17-11-18(15-21)13-19(12-17)16-21;;/h17-19H,1-16H2,(H3,22,23,24);2*1H.
What are the key properties of 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride?
1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride has a molecular weight of 419.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)propyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;dihydrochloride is sourced from PubChem (CID 22500393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).