3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride

C15H21BrClN3O3 — CID 120829514

IUPAC3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride
SMILESCNC(C)CNC(=O)CCN1C(=O)COc2cc(Br)ccc21.Cl
InChIInChI=1S/C15H20BrN3O3.ClH/c1-10(17-2)8-18-14(20)5-6-19-12-4-3-11(16)7-13(12)22-9-15(19)21;/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,20);1H
InChIKeyCCGBNQSBMOWANI-UHFFFAOYSA-N
MW406.71 g/mol
LogP1.71
Rot. Bonds6

About 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride

3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride (PubChem CID 120829514) has the molecular formula C15H21BrClN3O3 and a molecular weight of 406.71 g/mol. Its IUPAC name is 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride
PubChem CID120829514
Molecular FormulaC15H21BrClN3O3
Molecular Weight406.71 g/mol
Exact Mass405.05
IUPAC Name3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride
SMILESCNC(C)CNC(=O)CCN1C(=O)COc2cc(Br)ccc21.Cl
InChIInChI=1S/C15H20BrN3O3.ClH/c1-10(17-2)8-18-14(20)5-6-19-12-4-3-11(16)7-13(12)22-9-15(19)21;/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,20);1H
InChIKeyCCGBNQSBMOWANI-UHFFFAOYSA-N
XLogP1.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propylpropanamide
CID 42786112
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 119526918
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
CID 119934161
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 119470185
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride?
The IUPAC name of 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride (CID 120829514) is 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride?
The canonical SMILES for 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride is CNC(C)CNC(=O)CCN1C(=O)COc2cc(Br)ccc21.Cl.
What is the InChIKey of 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride?
The InChIKey is CCGBNQSBMOWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3.ClH/c1-10(17-2)8-18-14(20)5-6-19-12-4-3-11(16)7-13(12)22-9-15(19)21;/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,20);1H.
What are the key properties of 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride?
3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride has a molecular weight of 406.71 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride is sourced from PubChem (CID 120829514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).