3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride

C21H26ClN3O3 — CID 119800546

IUPAC3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NCCCN1C(=O)COc2ccccc21)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-15(20(22)16-8-3-2-4-9-16)21(26)23-12-7-13-24-17-10-5-6-11-18(17)27-14-19(24)25;/h2-6,8-11,15,20H,7,12-14,22H2,1H3,(H,23,26);1H
InChIKeyWPQQRGVUWHSGGJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.68
Rot. Bonds7

About 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride

3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119800546) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
PubChem CID119800546
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NCCCN1C(=O)COc2ccccc21)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-15(20(22)16-8-3-2-4-9-16)21(26)23-12-7-13-24-17-10-5-6-11-18(17)27-14-19(24)25;/h2-6,8-11,15,20H,7,12-14,22H2,1H3,(H,23,26);1H
InChIKeyWPQQRGVUWHSGGJ-UHFFFAOYSA-N
XLogP2.68
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.68
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
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081
3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119800542
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 119526918
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride (CID 119800546) is 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride is CC(C(=O)NCCCN1C(=O)COc2ccccc21)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is WPQQRGVUWHSGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-15(20(22)16-8-3-2-4-9-16)21(26)23-12-7-13-24-17-10-5-6-11-18(17)27-14-19(24)25;/h2-6,8-11,15,20H,7,12-14,22H2,1H3,(H,23,26);1H.
What are the key properties of 3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride?
3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 2.68, 7 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-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119800546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).