3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide

C9H18N4O — CID 170386391

IUPAC3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide
SMILES[H]/N=C(\N)N1CC(C(N)=O)(C(C)(C)C)C1
InChIInChI=1S/C9H18N4O/c1-8(2,3)9(6(10)14)4-13(5-9)7(11)12/h4-5H2,1-3H3,(H2,10,14)(H3,11,12)
InChIKeyWTGGJQKJOWZPLG-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.29
Rot. Bonds1

About 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide

3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide (PubChem CID 170386391) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide
PubChem CID170386391
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide
SMILES[H]/N=C(\N)N1CC(C(N)=O)(C(C)(C)C)C1
InChIInChI=1S/C9H18N4O/c1-8(2,3)9(6(10)14)4-13(5-9)7(11)12/h4-5H2,1-3H3,(H2,10,14)(H3,11,12)
InChIKeyWTGGJQKJOWZPLG-UHFFFAOYSA-N
XLogP-0.29
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
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-tert-butyl-1-carbamimidoylazetidine-3-carboxamide?
The IUPAC name of 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide (CID 170386391) is 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide?
The canonical SMILES for 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide is [H]/N=C(\N)N1CC(C(N)=O)(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide?
The InChIKey is WTGGJQKJOWZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8(2,3)9(6(10)14)4-13(5-9)7(11)12/h4-5H2,1-3H3,(H2,10,14)(H3,11,12).
What are the key properties of 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide?
3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide has a molecular weight of 198.27 g/mol, XLogP of -0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-carbamimidoylazetidine-3-carboxamide is sourced from PubChem (CID 170386391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).