N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C22H25BrN2O3 — CID 60566345

IUPACN-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(CCc1ccc(Br)cc1)NC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C22H25BrN2O3/c1-15(7-8-17-9-11-18(23)12-10-17)24-21(26)13-14-25-19-5-3-4-6-20(19)28-16(2)22(25)27/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,24,26)
InChIKeyJXPSMTSYJVKSLA-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.09
Rot. Bonds7

About N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 60566345) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID60566345
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC NameN-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(CCc1ccc(Br)cc1)NC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C22H25BrN2O3/c1-15(7-8-17-9-11-18(23)12-10-17)24-21(26)13-14-25-19-5-3-4-6-20(19)28-16(2)22(25)27/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,24,26)
InChIKeyJXPSMTSYJVKSLA-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 97004073
N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46442103
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265270
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 60566345) is N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC(CCc1ccc(Br)cc1)NC(=O)CCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is JXPSMTSYJVKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-15(7-8-17-9-11-18(23)12-10-17)24-21(26)13-14-25-19-5-3-4-6-20(19)28-16(2)22(25)27/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 445.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 60566345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).