1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C12H26N4 — CID 62363060

IUPAC1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H26N4/c1-5-16-8-6-7-10(16)9-14-11(13)15-12(2,3)4/h10H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyUCESIQFEVFEUHP-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.17
Rot. Bonds3

About 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 62363060) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID62363060
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H26N4/c1-5-16-8-6-7-10(16)9-14-11(13)15-12(2,3)4/h10H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyUCESIQFEVFEUHP-UHFFFAOYSA-N
XLogP1.17
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.17
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'}

Analyze 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 62363060) is 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is UCESIQFEVFEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-5-16-8-6-7-10(16)9-14-11(13)15-12(2,3)4/h10H,5-9H2,1-4H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 226.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 62363060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).