2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine

C12H23N3O — CID 122082598

IUPAC2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine
SMILESC=C(C)C1OCCC1C/N=C(\N)NCCC
InChIInChI=1S/C12H23N3O/c1-4-6-14-12(13)15-8-10-5-7-16-11(10)9(2)3/h10-11H,2,4-8H2,1,3H3,(H3,13,14,15)
InChIKeyRCMDWZGDMAFFPH-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.28
Rot. Bonds5

About 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine

2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine (PubChem CID 122082598) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine
PubChem CID122082598
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine
SMILESC=C(C)C1OCCC1C/N=C(\N)NCCC
InChIInChI=1S/C12H23N3O/c1-4-6-14-12(13)15-8-10-5-7-16-11(10)9(2)3/h10-11H,2,4-8H2,1,3H3,(H3,13,14,15)
InChIKeyRCMDWZGDMAFFPH-UHFFFAOYSA-N
XLogP1.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine?
The IUPAC name of 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine (CID 122082598) is 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine.
What is the SMILES notation for 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine?
The canonical SMILES for 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine is C=C(C)C1OCCC1C/N=C(\N)NCCC.
What is the InChIKey of 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine?
The InChIKey is RCMDWZGDMAFFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-6-14-12(13)15-8-10-5-7-16-11(10)9(2)3/h10-11H,2,4-8H2,1,3H3,(H3,13,14,15).
What are the key properties of 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine?
2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine has a molecular weight of 225.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]-1-propylguanidine is sourced from PubChem (CID 122082598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).