1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine

C12H26N4 — CID 79318871

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine
SMILESCCN1CCCC1CN(C)/C(N)=N/C(C)C
InChIInChI=1S/C12H26N4/c1-5-16-8-6-7-11(16)9-15(4)12(13)14-10(2)3/h10-11H,5-9H2,1-4H3,(H2,13,14)
InChIKeyQPPYIQWLOCASCZ-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.13
Rot. Bonds4

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine (PubChem CID 79318871) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine
PubChem CID79318871
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine
SMILESCCN1CCCC1CN(C)/C(N)=N/C(C)C
InChIInChI=1S/C12H26N4/c1-5-16-8-6-7-11(16)9-15(4)12(13)14-10(2)3/h10-11H,5-9H2,1-4H3,(H2,13,14)
InChIKeyQPPYIQWLOCASCZ-UHFFFAOYSA-N
XLogP1.13
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.13
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 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine (CID 79318871) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine is CCN1CCCC1CN(C)/C(N)=N/C(C)C.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine?
The InChIKey is QPPYIQWLOCASCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-5-16-8-6-7-11(16)9-15(4)12(13)14-10(2)3/h10-11H,5-9H2,1-4H3,(H2,13,14).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine has a molecular weight of 226.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-2-propan-2-ylguanidine is sourced from PubChem (CID 79318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).