1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide

C6H13N5O — CID 170084954

IUPAC1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide
SMILES[H]/N=C(\N)N1CC(NC)(C(N)=O)C1
InChIInChI=1S/C6H13N5O/c1-10-6(4(7)12)2-11(3-6)5(8)9/h10H,2-3H2,1H3,(H2,7,12)(H3,8,9)
InChIKeyZRNWFSUVFUBDEY-UHFFFAOYSA-N
MW171.20 g/mol
LogP-2.36
Rot. Bonds2

About 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide

1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide (PubChem CID 170084954) has the molecular formula C6H13N5O and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide
PubChem CID170084954
Molecular FormulaC6H13N5O
Molecular Weight171.20 g/mol
Exact Mass171.11
IUPAC Name1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide
SMILES[H]/N=C(\N)N1CC(NC)(C(N)=O)C1
InChIInChI=1S/C6H13N5O/c1-10-6(4(7)12)2-11(3-6)5(8)9/h10H,2-3H2,1H3,(H2,7,12)(H3,8,9)
InChIKeyZRNWFSUVFUBDEY-UHFFFAOYSA-N
XLogP-2.36
TPSA108.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide?
The IUPAC name of 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide (CID 170084954) is 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide.
What is the SMILES notation for 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide?
The canonical SMILES for 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide is [H]/N=C(\N)N1CC(NC)(C(N)=O)C1.
What is the InChIKey of 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide?
The InChIKey is ZRNWFSUVFUBDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5O/c1-10-6(4(7)12)2-11(3-6)5(8)9/h10H,2-3H2,1H3,(H2,7,12)(H3,8,9).
What are the key properties of 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide?
1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide has a molecular weight of 171.20 g/mol, XLogP of -2.36, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-3-(methylamino)azetidine-3-carboxamide is sourced from PubChem (CID 170084954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).