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

C12H16N4O2 — CID 79891169

IUPAC2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N4O2/c1-2-6-14-10(17)7-15-12-16-11-8(13)4-3-5-9(11)18-12/h3-5H,2,6-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeySWJCSNSAABRYII-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.35
Rot. Bonds5

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

2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide (PubChem CID 79891169) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
PubChem CID79891169
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N4O2/c1-2-6-14-10(17)7-15-12-16-11-8(13)4-3-5-9(11)18-12/h3-5H,2,6-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeySWJCSNSAABRYII-UHFFFAOYSA-N
XLogP1.35
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
CID 79885020
3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79890103
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-propylacetamide
CID 79994991
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethyl carbamate
CID 83202383
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
CID 79893465
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine
CID 82940553
2-[[6-(ethylamino)-2-pyridinyl]amino]-N-propylacetamide
CID 80787440
2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
CID 104758666
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
CID 79892513
2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
CID 79890155
1-[(4-amino-1,3-benzoxazol-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 79893328

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide?
The IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide (CID 79891169) is 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide.
What is the SMILES notation for 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide?
The canonical SMILES for 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide is CCCNC(=O)CNc1nc2c(N)cccc2o1.
What is the InChIKey of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide?
The InChIKey is SWJCSNSAABRYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-6-14-10(17)7-15-12-16-11-8(13)4-3-5-9(11)18-12/h3-5H,2,6-7,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide?
2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide has a molecular weight of 248.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide is sourced from PubChem (CID 79891169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).