2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride

C14H20ClN3O3 — CID 119800548

IUPAC2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
SMILESCNCC(=O)NCCCN1C(=O)COc2ccccc21.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-15-9-13(18)16-7-4-8-17-11-5-2-3-6-12(11)20-10-14(17)19;/h2-3,5-6,15H,4,7-10H2,1H3,(H,16,18);1H
InChIKeySBXJWBOMGUJXKK-UHFFFAOYSA-N
MW313.79 g/mol
LogP0.56
Rot. Bonds6

About 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride

2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride (PubChem CID 119800548) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
PubChem CID119800548
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
SMILESCNCC(=O)NCCCN1C(=O)COc2ccccc21.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-15-9-13(18)16-7-4-8-17-11-5-2-3-6-12(11)20-10-14(17)19;/h2-3,5-6,15H,4,7-10H2,1H3,(H,16,18);1H
InChIKeySBXJWBOMGUJXKK-UHFFFAOYSA-N
XLogP0.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
CID 119186371
3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
CID 119800546
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
2-(2-fluorophenyl)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729840
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-piperidin-3-ylbutanamide
CID 119800553

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride?
The IUPAC name of 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride (CID 119800548) is 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride is CNCC(=O)NCCCN1C(=O)COc2ccccc21.Cl.
What is the InChIKey of 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride?
The InChIKey is SBXJWBOMGUJXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-15-9-13(18)16-7-4-8-17-11-5-2-3-6-12(11)20-10-14(17)19;/h2-3,5-6,15H,4,7-10H2,1H3,(H,16,18);1H.
What are the key properties of 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride?
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride is sourced from PubChem (CID 119800548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).