1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide

C8H16N4O — CID 170081173

IUPAC1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide
SMILES[H]/N=C(\N)N1CC(C(N)=O)(C(C)C)C1
InChIInChI=1S/C8H16N4O/c1-5(2)8(6(9)13)3-12(4-8)7(10)11/h5H,3-4H2,1-2H3,(H2,9,13)(H3,10,11)
InChIKeyDCIPKEKPQKJDJV-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.68
Rot. Bonds2

About 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide

1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide (PubChem CID 170081173) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide
PubChem CID170081173
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide
SMILES[H]/N=C(\N)N1CC(C(N)=O)(C(C)C)C1
InChIInChI=1S/C8H16N4O/c1-5(2)8(6(9)13)3-12(4-8)7(10)11/h5H,3-4H2,1-2H3,(H2,9,13)(H3,10,11)
InChIKeyDCIPKEKPQKJDJV-UHFFFAOYSA-N
XLogP-0.68
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.68
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 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide?
The IUPAC name of 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide (CID 170081173) is 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide.
What is the SMILES notation for 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide?
The canonical SMILES for 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide is [H]/N=C(\N)N1CC(C(N)=O)(C(C)C)C1.
What is the InChIKey of 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide?
The InChIKey is DCIPKEKPQKJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-5(2)8(6(9)13)3-12(4-8)7(10)11/h5H,3-4H2,1-2H3,(H2,9,13)(H3,10,11).
What are the key properties of 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide?
1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide has a molecular weight of 184.24 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-3-propan-2-ylazetidine-3-carboxamide is sourced from PubChem (CID 170081173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).