3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride

C14H20ClN3O3 — CID 120502106

IUPAC3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride
SMILESCOCc1nc2cc(NC(=O)C(C)C(C)N)ccc2o1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-8(9(2)15)14(18)16-10-4-5-12-11(6-10)17-13(20-12)7-19-3;/h4-6,8-9H,7,15H2,1-3H3,(H,16,18);1H
InChIKeyPBSQXTFMOGTMHZ-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride

3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride (PubChem CID 120502106) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride
PubChem CID120502106
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride
SMILESCOCc1nc2cc(NC(=O)C(C)C(C)N)ccc2o1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-8(9(2)15)14(18)16-10-4-5-12-11(6-10)17-13(20-12)7-19-3;/h4-6,8-9H,7,15H2,1-3H3,(H,16,18);1H
InChIKeyPBSQXTFMOGTMHZ-UHFFFAOYSA-N
XLogP2.32
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methyl-3-phenylpropanamide
CID 119815454
2-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-3-methylpentanamide
CID 119815470
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
CID 120502568
(2R)-2-amino-N-[2-(2-methoxyethyl)-1,3-benzoxazol-5-yl]propanamide;hydrochloride
CID 119339802
(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
7-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]heptanamide;hydrochloride
CID 119815437
1-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]cyclohexane-1-carboxamide
CID 119341847
3-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-2-methoxypropanamide
CID 106111892
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 60944281
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride
CID 119956615
N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-(3-nitrophenyl)acetamide
CID 122148357

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride (CID 120502106) is 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride is COCc1nc2cc(NC(=O)C(C)C(C)N)ccc2o1.Cl.
What is the InChIKey of 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride?
The InChIKey is PBSQXTFMOGTMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-8(9(2)15)14(18)16-10-4-5-12-11(6-10)17-13(20-12)7-19-3;/h4-6,8-9H,7,15H2,1-3H3,(H,16,18);1H.
What are the key properties of 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride?
3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 120502106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).