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

C19H19BrN2O3 — CID 9159322

IUPACN-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H19BrN2O3/c1-21(12-14-6-8-15(20)9-7-14)18(23)10-11-22-16-4-2-3-5-17(16)25-13-19(22)24/h2-9H,10-13H2,1H3
InChIKeyPJMQKKRFZWCIKB-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.22
Rot. Bonds5

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

N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 9159322) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID9159322
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H19BrN2O3/c1-21(12-14-6-8-15(20)9-7-14)18(23)10-11-22-16-4-2-3-5-17(16)25-13-19(22)24/h2-9H,10-13H2,1H3
InChIKeyPJMQKKRFZWCIKB-UHFFFAOYSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27861366
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47042157
N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38076039
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
N-[(4-bromophenyl)methyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 34755144
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40715621
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226114
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 9159322) is N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CN(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is PJMQKKRFZWCIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-21(12-14-6-8-15(20)9-7-14)18(23)10-11-22-16-4-2-3-5-17(16)25-13-19(22)24/h2-9H,10-13H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 403.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 9159322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).