3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine

C13H27N3O — CID 131997611

IUPAC3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine
SMILESCC/C=C/N/C(=N\C)N(CCC)C(C)COC
InChIInChI=1S/C13H27N3O/c1-6-8-9-15-13(14-4)16(10-7-2)12(3)11-17-5/h8-9,12H,6-7,10-11H2,1-5H3,(H,14,15)/b9-8+
InChIKeyFGBIPGOISJFQIC-CMDGGOBGSA-N
MW241.38 g/mol
LogP2.23
Rot. Bonds7

About 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine

3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine (PubChem CID 131997611) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine
PubChem CID131997611
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine
SMILESCC/C=C/N/C(=N\C)N(CCC)C(C)COC
InChIInChI=1S/C13H27N3O/c1-6-8-9-15-13(14-4)16(10-7-2)12(3)11-17-5/h8-9,12H,6-7,10-11H2,1-5H3,(H,14,15)/b9-8+
InChIKeyFGBIPGOISJFQIC-CMDGGOBGSA-N
XLogP2.23
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine?
The IUPAC name of 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine (CID 131997611) is 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine.
What is the SMILES notation for 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine?
The canonical SMILES for 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine is CC/C=C/N/C(=N\C)N(CCC)C(C)COC.
What is the InChIKey of 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine?
The InChIKey is FGBIPGOISJFQIC-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H27N3O/c1-6-8-9-15-13(14-4)16(10-7-2)12(3)11-17-5/h8-9,12H,6-7,10-11H2,1-5H3,(H,14,15)/b9-8+.
What are the key properties of 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine?
3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine has a molecular weight of 241.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-1-(1-methoxypropan-2-yl)-2-methyl-1-propylguanidine is sourced from PubChem (CID 131997611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).