1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C12H21N3O — CID 110945378

IUPAC1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1ccco1
InChIInChI=1S/C12H21N3O/c1-4-10(2)15-12(13-3)14-8-7-11-6-5-9-16-11/h5-6,9-10H,4,7-8H2,1-3H3,(H2,13,14,15)
InChIKeyYZEOAULHSFPXNO-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.79
Rot. Bonds5

About 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 110945378) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID110945378
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1ccco1
InChIInChI=1S/C12H21N3O/c1-4-10(2)15-12(13-3)14-8-7-11-6-5-9-16-11/h5-6,9-10H,4,7-8H2,1-3H3,(H2,13,14,15)
InChIKeyYZEOAULHSFPXNO-UHFFFAOYSA-N
XLogP1.79
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.79
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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Related Compounds

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194871
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
1-butan-2-yl-2-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842327
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
CID 110058501
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246575
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110050833

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 110945378) is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCCc1ccco1.
What is the InChIKey of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is YZEOAULHSFPXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-10(2)15-12(13-3)14-8-7-11-6-5-9-16-11/h5-6,9-10H,4,7-8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 223.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110945378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).