2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine

C10H20N4O — CID 54117029

IUPAC2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCC(=O)N1CCC(CN=C(N)N)C1
InChIInChI=1S/C10H20N4O/c1-2-3-9(15)14-5-4-8(7-14)6-13-10(11)12/h8H,2-7H2,1H3,(H4,11,12,13)
InChIKeyNLAQSOIASVBCMG-UHFFFAOYSA-N
MW212.30 g/mol
LogP-0.09
Rot. Bonds4

About 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine

2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 54117029) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine
PubChem CID54117029
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC Name2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCC(=O)N1CCC(CN=C(N)N)C1
InChIInChI=1S/C10H20N4O/c1-2-3-9(15)14-5-4-8(7-14)6-13-10(11)12/h8H,2-7H2,1H3,(H4,11,12,13)
InChIKeyNLAQSOIASVBCMG-UHFFFAOYSA-N
XLogP-0.09
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine (CID 54117029) is 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine is CCCC(=O)N1CCC(CN=C(N)N)C1.
What is the InChIKey of 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is NLAQSOIASVBCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O/c1-2-3-9(15)14-5-4-8(7-14)6-13-10(11)12/h8H,2-7H2,1H3,(H4,11,12,13).
What are the key properties of 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine?
2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 212.30 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butanoylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 54117029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).