3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide

C13H18N4O2 — CID 106914591

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H18N4O2/c1-15-12(18)5-6-17(2)8-13-16-10-7-9(14)3-4-11(10)19-13/h3-4,7H,5-6,8,14H2,1-2H3,(H,15,18)
InChIKeyPWVSMATXKCXONR-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.98
Rot. Bonds5

About 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide

3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide (PubChem CID 106914591) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
PubChem CID106914591
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H18N4O2/c1-15-12(18)5-6-17(2)8-13-16-10-7-9(14)3-4-11(10)19-13/h3-4,7H,5-6,8,14H2,1-2H3,(H,15,18)
InChIKeyPWVSMATXKCXONR-UHFFFAOYSA-N
XLogP0.98
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
methyl 2-(5-amino-1,3-benzoxazol-2-yl)acetate
CID 131332887
2-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964561
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
CID 79959763
3-[(7-aminoquinazolin-4-yl)-methylamino]-N-methylpropanamide
CID 106914151
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964568
2-[[1-methoxypropan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964731
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964395
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79965084
2-[(5-amino-1,3-benzoxazol-2-yl)methyl-cyclopentylamino]acetamide
CID 79959943
methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate
CID 79972161

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide (CID 106914591) is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide?
The InChIKey is PWVSMATXKCXONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-15-12(18)5-6-17(2)8-13-16-10-7-9(14)3-4-11(10)19-13/h3-4,7H,5-6,8,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide?
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide has a molecular weight of 262.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106914591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).