1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

C13H25N3O3 — CID 120973129

IUPAC1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCCO1)NCCC1(O)CCOCC1
InChIInChI=1S/C13H25N3O3/c14-12(16-10-11-2-1-7-19-11)15-6-3-13(17)4-8-18-9-5-13/h11,17H,1-10H2,(H3,14,15,16)
InChIKeyNFGSPHIXADQPEI-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.00
Rot. Bonds5

About 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 120973129) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID120973129
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCCO1)NCCC1(O)CCOCC1
InChIInChI=1S/C13H25N3O3/c14-12(16-10-11-2-1-7-19-11)15-6-3-13(17)4-8-18-9-5-13/h11,17H,1-10H2,(H3,14,15,16)
InChIKeyNFGSPHIXADQPEI-UHFFFAOYSA-N
XLogP0.00
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(3-morpholin-4-yl-3-oxopropyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119118044
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752321
2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
CID 119118912
4-[3-(oxolan-2-yl)propyl]oxan-4-ol
CID 65162115
N-cyclohexyl-3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110917892
2-(oxolan-2-ylmethyl)-1-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125944
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110915259
1-(3,3-difluorocyclobutyl)-2-(oxolan-2-ylmethyl)guanidine
CID 120514514
2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 110916851
1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913905
2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111111936
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (CID 120973129) is 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is N/C(=N\CC1CCCO1)NCCC1(O)CCOCC1.
What is the InChIKey of 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is NFGSPHIXADQPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c14-12(16-10-11-2-1-7-19-11)15-6-3-13(17)4-8-18-9-5-13/h11,17H,1-10H2,(H3,14,15,16).
What are the key properties of 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 271.36 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 120973129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).