1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

C17H30N4O2 — CID 56805665

IUPAC1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCC(N/C(=N/CC1CCCO1)NCCCCC#N)C1CCCO1
InChIInChI=1S/C17H30N4O2/c1-14(16-8-6-12-23-16)21-17(19-10-4-2-3-9-18)20-13-15-7-5-11-22-15/h14-16H,2-8,10-13H2,1H3,(H2,19,20,21)
InChIKeyMYDGSBNRFCRPMH-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.96
Rot. Bonds8

About 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 56805665) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID56805665
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCC(N/C(=N/CC1CCCO1)NCCCCC#N)C1CCCO1
InChIInChI=1S/C17H30N4O2/c1-14(16-8-6-12-23-16)21-17(19-10-4-2-3-9-18)20-13-15-7-5-11-22-15/h14-16H,2-8,10-13H2,1H3,(H2,19,20,21)
InChIKeyMYDGSBNRFCRPMH-UHFFFAOYSA-N
XLogP1.96
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (CID 56805665) is 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is CC(N/C(=N/CC1CCCO1)NCCCCC#N)C1CCCO1.
What is the InChIKey of 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is MYDGSBNRFCRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-14(16-8-6-12-23-16)21-17(19-10-4-2-3-9-18)20-13-15-7-5-11-22-15/h14-16H,2-8,10-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 322.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-3-[1-(oxolan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 56805665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).