4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C14H19N3O3 — CID 61252660

IUPAC4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C14H19N3O3/c1-8(2)12(15)14(19)17-7-11(13(16)18)20-10-6-4-3-5-9(10)17/h3-6,8,11-12H,7,15H2,1-2H3,(H2,16,18)
InChIKeyFOLXATPUOPEXMT-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.25
Rot. Bonds3

About 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 61252660) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID61252660
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C14H19N3O3/c1-8(2)12(15)14(19)17-7-11(13(16)18)20-10-6-4-3-5-9(10)17/h3-6,8,11-12H,7,15H2,1-2H3,(H2,16,18)
InChIKeyFOLXATPUOPEXMT-UHFFFAOYSA-N
XLogP0.25
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
2-amino-3-methyl-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 63522833
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 27024903
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
4-(5-aminohexanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82850277
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 61252660) is 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)C(N)C(=O)N1CC(C(N)=O)Oc2ccccc21.
What is the InChIKey of 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FOLXATPUOPEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8(2)12(15)14(19)17-7-11(13(16)18)20-10-6-4-3-5-9(10)17/h3-6,8,11-12H,7,15H2,1-2H3,(H2,16,18).
What are the key properties of 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 61252660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).