2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride

C18H23Cl2N3O2 — CID 119889218

IUPAC2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride
SMILESCN1CCOc2ccc(NC(=O)C(N)Cc3ccccc3)cc21.Cl.Cl
InChIInChI=1S/C18H21N3O2.2ClH/c1-21-9-10-23-17-8-7-14(12-16(17)21)20-18(22)15(19)11-13-5-3-2-4-6-13;;/h2-8,12,15H,9-11,19H2,1H3,(H,20,22);2*1H
InChIKeyMLGFSADABXQERU-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.87
Rot. Bonds4

About 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride

2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride (PubChem CID 119889218) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride
PubChem CID119889218
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride
SMILESCN1CCOc2ccc(NC(=O)C(N)Cc3ccccc3)cc21.Cl.Cl
InChIInChI=1S/C18H21N3O2.2ClH/c1-21-9-10-23-17-8-7-14(12-16(17)21)20-18(22)15(19)11-13-5-3-2-4-6-13;;/h2-8,12,15H,9-11,19H2,1H3,(H,20,22);2*1H
InChIKeyMLGFSADABXQERU-UHFFFAOYSA-N
XLogP2.87
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 119889219
3-amino-2-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 119889229
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
2-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110639526
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanamide
CID 119889241
2-methyl-3-(methylamino)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide;dihydrochloride
CID 119889246
3-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 83626295
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 110639535
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
CID 110639625
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639588

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride (CID 119889218) is 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride is CN1CCOc2ccc(NC(=O)C(N)Cc3ccccc3)cc21.Cl.Cl.
What is the InChIKey of 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride?
The InChIKey is MLGFSADABXQERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.2ClH/c1-21-9-10-23-17-8-7-14(12-16(17)21)20-18(22)15(19)11-13-5-3-2-4-6-13;;/h2-8,12,15H,9-11,19H2,1H3,(H,20,22);2*1H.
What are the key properties of 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride?
2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride has a molecular weight of 384.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119889218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).