1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine

C13H21N3O — CID 75494673

IUPAC1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccco2)CC1
InChIInChI=1S/C13H21N3O/c1-3-13(6-7-13)10-16-12(14-2)15-9-11-5-4-8-17-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyKJYFKBOGBJOBCX-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.13
Rot. Bonds5

About 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine

1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine (PubChem CID 75494673) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
PubChem CID75494673
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccco2)CC1
InChIInChI=1S/C13H21N3O/c1-3-13(6-7-13)10-16-12(14-2)15-9-11-5-4-8-17-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyKJYFKBOGBJOBCX-UHFFFAOYSA-N
XLogP2.13
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine (CID 75494673) is 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine is CCC1(CN/C(=N\C)NCc2ccco2)CC1.
What is the InChIKey of 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The InChIKey is KJYFKBOGBJOBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-13(6-7-13)10-16-12(14-2)15-9-11-5-4-8-17-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine?
1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine has a molecular weight of 235.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclopropyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 75494673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).