3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide

C7H14N4O — CID 91236439

IUPAC3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide
SMILES[H]/N=C/C(C(N)=O)/C(N)=N/C(C)C
InChIInChI=1S/C7H14N4O/c1-4(2)11-6(9)5(3-8)7(10)12/h3-5,8H,1-2H3,(H2,9,11)(H2,10,12)/b8-3+
InChIKeyYVBRLMSRCCQFII-FPYGCLRLSA-N
MW170.22 g/mol
LogP-0.50
Rot. Bonds4

About 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide

3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide (PubChem CID 91236439) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide.

Molecular Properties

Compound Name3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide
PubChem CID91236439
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide
SMILES[H]/N=C/C(C(N)=O)/C(N)=N/C(C)C
InChIInChI=1S/C7H14N4O/c1-4(2)11-6(9)5(3-8)7(10)12/h3-5,8H,1-2H3,(H2,9,11)(H2,10,12)/b8-3+
InChIKeyYVBRLMSRCCQFII-FPYGCLRLSA-N
XLogP-0.50
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
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 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide?
The IUPAC name of 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide (CID 91236439) is 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide.
What is the SMILES notation for 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide?
The canonical SMILES for 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide is [H]/N=C/C(C(N)=O)/C(N)=N/C(C)C.
What is the InChIKey of 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide?
The InChIKey is YVBRLMSRCCQFII-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H14N4O/c1-4(2)11-6(9)5(3-8)7(10)12/h3-5,8H,1-2H3,(H2,9,11)(H2,10,12)/b8-3+.
What are the key properties of 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide?
3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide has a molecular weight of 170.22 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methanimidoyl-3-propan-2-yliminopropanamide is sourced from PubChem (CID 91236439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).