3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride

C13H19Cl2N3O2 — CID 120502568

IUPAC3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
SMILESCc1nc2cc(NC(=O)C(C)C(C)N)ccc2o1.Cl.Cl
InChIInChI=1S/C13H17N3O2.2ClH/c1-7(8(2)14)13(17)16-10-4-5-12-11(6-10)15-9(3)18-12;;/h4-8H,14H2,1-3H3,(H,16,17);2*1H
InChIKeyYICCJOBLFDRKLX-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride

3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride (PubChem CID 120502568) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
PubChem CID120502568
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
SMILESCc1nc2cc(NC(=O)C(C)C(C)N)ccc2o1.Cl.Cl
InChIInChI=1S/C13H17N3O2.2ClH/c1-7(8(2)14)13(17)16-10-4-5-12-11(6-10)15-9(3)18-12;;/h4-8H,14H2,1-3H3,(H,16,17);2*1H
InChIKeyYICCJOBLFDRKLX-UHFFFAOYSA-N
XLogP2.90
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
2-bromo-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 107903105
3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride
CID 120502106
(2R)-2-amino-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842889
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophen-2-ylacetamide
CID 115286986
(2S,3S)-2-(carbamoylamino)-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
CID 39951551
(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
(2S)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
(2R)-2-(4-bromophenoxy)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 25474142

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride (CID 120502568) is 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride is Cc1nc2cc(NC(=O)C(C)C(C)N)ccc2o1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride?
The InChIKey is YICCJOBLFDRKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.2ClH/c1-7(8(2)14)13(17)16-10-4-5-12-11(6-10)15-9(3)18-12;;/h4-8H,14H2,1-3H3,(H,16,17);2*1H.
What are the key properties of 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride?
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride has a molecular weight of 320.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride is sourced from PubChem (CID 120502568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).