3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide

C13H17N3O2 — CID 115154356

IUPAC3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
SMILESCC(N)CC(=O)NCCc1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-9(14)6-13(17)15-5-4-10-2-3-11-12(7-10)18-8-16-11/h2-3,7-9H,4-6,14H2,1H3,(H,15,17)
InChIKeyCQRWBQYVENXBAQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.22
Rot. Bonds5

About 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide

3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide (PubChem CID 115154356) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
PubChem CID115154356
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide
SMILESCC(N)CC(=O)NCCc1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-9(14)6-13(17)15-5-4-10-2-3-11-12(7-10)18-8-16-11/h2-3,7-9H,4-6,14H2,1H3,(H,15,17)
InChIKeyCQRWBQYVENXBAQ-UHFFFAOYSA-N
XLogP1.22
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
CID 115163729
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-chlorophenyl)acetamide
CID 110790940
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 110796037
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307
2-amino-N-(1,3-benzoxazol-6-ylmethyl)propanamide
CID 115152399
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
CID 115154285
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110796038
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110790983
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3-methylphenoxy)acetamide
CID 110790987

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide?
The IUPAC name of 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide (CID 115154356) is 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide.
What is the SMILES notation for 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide?
The canonical SMILES for 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide is CC(N)CC(=O)NCCc1ccc2ncoc2c1.
What is the InChIKey of 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide?
The InChIKey is CQRWBQYVENXBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(14)6-13(17)15-5-4-10-2-3-11-12(7-10)18-8-16-11/h2-3,7-9H,4-6,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide?
3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide has a molecular weight of 247.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1,3-benzoxazol-6-yl)ethyl]butanamide is sourced from PubChem (CID 115154356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).