3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide

C10H12N4O2 — CID 79890103

IUPAC3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
SMILESNC(=O)CCNc1nc2c(N)cccc2o1
InChIInChI=1S/C10H12N4O2/c11-6-2-1-3-7-9(6)14-10(16-7)13-5-4-8(12)15/h1-3H,4-5,11H2,(H2,12,15)(H,13,14)
InChIKeyMDMILBGKHQZPOI-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.70
Rot. Bonds4

About 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide

3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 79890103) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
PubChem CID79890103
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
SMILESNC(=O)CCNc1nc2c(N)cccc2o1
InChIInChI=1S/C10H12N4O2/c11-6-2-1-3-7-9(6)14-10(16-7)13-5-4-8(12)15/h1-3H,4-5,11H2,(H2,12,15)(H,13,14)
InChIKeyMDMILBGKHQZPOI-UHFFFAOYSA-N
XLogP0.70
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide?
The IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide (CID 79890103) is 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide.
What is the SMILES notation for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide?
The canonical SMILES for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide is NC(=O)CCNc1nc2c(N)cccc2o1.
What is the InChIKey of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide?
The InChIKey is MDMILBGKHQZPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c11-6-2-1-3-7-9(6)14-10(16-7)13-5-4-8(12)15/h1-3H,4-5,11H2,(H2,12,15)(H,13,14).
What are the key properties of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide?
3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 220.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 79890103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).