N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C21H23ClN2O3 — CID 22512824

IUPACN-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Cl)c1)CC(C)O2
InChIInChI=1S/C21H23ClN2O3/c1-14-6-7-19-18(10-14)24(13-15(2)27-19)21(26)9-8-20(25)23-12-16-4-3-5-17(22)11-16/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeyUDZDBHCVSVWMMY-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.86
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512824) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512824
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Cl)c1)CC(C)O2
InChIInChI=1S/C21H23ClN2O3/c1-14-6-7-19-18(10-14)24(13-15(2)27-19)21(26)9-8-20(25)23-12-16-4-3-5-17(22)11-16/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeyUDZDBHCVSVWMMY-UHFFFAOYSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512824) is N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Cl)c1)CC(C)O2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is UDZDBHCVSVWMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14-6-7-19-18(10-14)24(13-15(2)27-19)21(26)9-8-20(25)23-12-16-4-3-5-17(22)11-16/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 386.88 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).