2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine

C13H26N4O — CID 99832806

IUPAC2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCC=C(C)C)NCCN1CCOCC1
InChIInChI=1S/C13H26N4O/c1-12(2)4-5-15-13(14-3)16-6-7-17-8-10-18-11-9-17/h4H,5-11H2,1-3H3,(H2,14,15,16)
InChIKeyKFPZRLZEWFMRKK-UHFFFAOYSA-N
MW254.38 g/mol
LogP0.45
Rot. Bonds5

About 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine

2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 99832806) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID99832806
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCC=C(C)C)NCCN1CCOCC1
InChIInChI=1S/C13H26N4O/c1-12(2)4-5-15-13(14-3)16-6-7-17-8-10-18-11-9-17/h4H,5-11H2,1-3H3,(H2,14,15,16)
InChIKeyKFPZRLZEWFMRKK-UHFFFAOYSA-N
XLogP0.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine (CID 99832806) is 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCC=C(C)C)NCCN1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is KFPZRLZEWFMRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-12(2)4-5-15-13(14-3)16-6-7-17-8-10-18-11-9-17/h4H,5-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine?
2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 254.38 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbut-2-enyl)-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 99832806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).