3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide

C13H17N3O2 — CID 115154285

IUPAC3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
SMILESCC(N)CC(=O)N(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-9(14)5-13(17)16(2)7-10-3-4-11-12(6-10)18-8-15-11/h3-4,6,8-9H,5,7,14H2,1-2H3
InChIKeyCWXSPWHYPAWHNE-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.52
Rot. Bonds4

About 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide

3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide (PubChem CID 115154285) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
PubChem CID115154285
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
SMILESCC(N)CC(=O)N(C)Cc1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-9(14)5-13(17)16(2)7-10-3-4-11-12(6-10)18-8-15-11/h3-4,6,8-9H,5,7,14H2,1-2H3
InChIKeyCWXSPWHYPAWHNE-UHFFFAOYSA-N
XLogP1.52
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N,2,2-trimethylpropanamide
CID 115154699
N-(1,3-benzoxazol-6-ylmethyl)-N-methyl-3-(methylamino)propanamide
CID 115153296
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
CID 115154356
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142491
N-(3-amino-2-methylpropyl)-2-(1,3-benzoxazol-6-yl)-N-methylacetamide
CID 115272460
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
3-amino-N-[(4-hydroxyphenyl)methyl]-N-methylbutanamide
CID 60963572
2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide?
The IUPAC name of 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide (CID 115154285) is 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide.
What is the SMILES notation for 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide?
The canonical SMILES for 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide is CC(N)CC(=O)N(C)Cc1ccc2ncoc2c1.
What is the InChIKey of 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide?
The InChIKey is CWXSPWHYPAWHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(14)5-13(17)16(2)7-10-3-4-11-12(6-10)18-8-15-11/h3-4,6,8-9H,5,7,14H2,1-2H3.
What are the key properties of 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide?
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide has a molecular weight of 247.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide is sourced from PubChem (CID 115154285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).