N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C20H21BrN2O4 — CID 22513114

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C20H21BrN2O4/c1-26-17-7-6-15(21)12-14(17)13-22-19(24)8-9-20(25)23-10-11-27-18-5-3-2-4-16(18)23/h2-7,12H,8-11,13H2,1H3,(H,22,24)
InChIKeyDDQBKOHHNQVKGM-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.28
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22513114) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22513114
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C20H21BrN2O4/c1-26-17-7-6-15(21)12-14(17)13-22-19(24)8-9-20(25)23-10-11-27-18-5-3-2-4-16(18)23/h2-7,12H,8-11,13H2,1H3,(H,22,24)
InChIKeyDDQBKOHHNQVKGM-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 56559990
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxydibenzofuran-3-yl)-4-oxobutanamide
CID 56559845
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22513114) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is COc1ccc(Br)cc1CNC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is DDQBKOHHNQVKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-26-17-7-6-15(21)12-14(17)13-22-19(24)8-9-20(25)23-10-11-27-18-5-3-2-4-16(18)23/h2-7,12H,8-11,13H2,1H3,(H,22,24).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 433.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22513114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).