4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride

C13H18ClN3O3 — CID 119273981

IUPAC4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
SMILESCC1Oc2ccc(NC(=O)CCCN)cc2NC1=O.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-8-13(18)16-10-7-9(4-5-11(10)19-8)15-12(17)3-2-6-14;/h4-5,7-8H,2-3,6,14H2,1H3,(H,15,17)(H,16,18);1H
InChIKeySNCCITFXOOIOJN-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.51
Rot. Bonds4

About 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride

4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride (PubChem CID 119273981) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
PubChem CID119273981
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
SMILESCC1Oc2ccc(NC(=O)CCCN)cc2NC1=O.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-8-13(18)16-10-7-9(4-5-11(10)19-8)15-12(17)3-2-6-14;/h4-5,7-8H,2-3,6,14H2,1H3,(H,15,17)(H,16,18);1H
InChIKeySNCCITFXOOIOJN-UHFFFAOYSA-N
XLogP1.51
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466
6-(carbamoylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)hexanamide
CID 18164565
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
3-(cyclopropylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 60867993
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
CID 119694614
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-pyridin-2-ylbutanamide
CID 51592779
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The IUPAC name of 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride (CID 119273981) is 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride is CC1Oc2ccc(NC(=O)CCCN)cc2NC1=O.Cl.
What is the InChIKey of 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The InChIKey is SNCCITFXOOIOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-8-13(18)16-10-7-9(4-5-11(10)19-8)15-12(17)3-2-6-14;/h4-5,7-8H,2-3,6,14H2,1H3,(H,15,17)(H,16,18);1H.
What are the key properties of 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride is sourced from PubChem (CID 119273981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).