N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide

C11H12N4O2 — CID 15997479

IUPACN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide
SMILESCCC(=O)N/C(N)=N/c1nc2ccccc2o1
InChIInChI=1S/C11H12N4O2/c1-2-9(16)14-10(12)15-11-13-7-5-3-4-6-8(7)17-11/h3-6H,2H2,1H3,(H3,12,13,14,15,16)
InChIKeyQBGCZMGFODIOGS-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.30
Rot. Bonds2

About N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide

N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide (PubChem CID 15997479) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide.

Molecular Properties

Compound NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide
PubChem CID15997479
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide
SMILESCCC(=O)N/C(N)=N/c1nc2ccccc2o1
InChIInChI=1S/C11H12N4O2/c1-2-9(16)14-10(12)15-11-13-7-5-3-4-6-8(7)17-11/h3-6H,2H2,1H3,(H3,12,13,14,15,16)
InChIKeyQBGCZMGFODIOGS-UHFFFAOYSA-N
XLogP1.30
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide?
The IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide (CID 15997479) is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide.
What is the SMILES notation for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide?
The canonical SMILES for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide is CCC(=O)N/C(N)=N/c1nc2ccccc2o1.
What is the InChIKey of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide?
The InChIKey is QBGCZMGFODIOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-9(16)14-10(12)15-11-13-7-5-3-4-6-8(7)17-11/h3-6H,2H2,1H3,(H3,12,13,14,15,16).
What are the key properties of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide?
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide has a molecular weight of 232.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]propanamide is sourced from PubChem (CID 15997479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).