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

C21H22Cl2N2O3 — CID 5213972

IUPAC4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide
SMILESCCC1CN(C(=O)CCC(=O)NCc2ccccc2Cl)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H22Cl2N2O3/c1-2-16-13-25(18-11-15(22)7-8-19(18)28-16)21(27)10-9-20(26)24-12-14-5-3-4-6-17(14)23/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,24,26)
InChIKeyRIBZTGKSURKSCQ-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.59
Rot. Bonds6

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

4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide (PubChem CID 5213972) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide
PubChem CID5213972
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide
SMILESCCC1CN(C(=O)CCC(=O)NCc2ccccc2Cl)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H22Cl2N2O3/c1-2-16-13-25(18-11-15(22)7-8-19(18)28-16)21(27)10-9-20(26)24-12-14-5-3-4-6-17(14)23/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,24,26)
InChIKeyRIBZTGKSURKSCQ-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
6-chloro-N-(2,5-difluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521511
diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 92687585
N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521581
3-(N-acetyl-2,5-dichloroanilino)-N-[(2-chlorophenyl)methyl]propanamide
CID 113133973
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide (CID 5213972) is 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide is CCC1CN(C(=O)CCC(=O)NCc2ccccc2Cl)c2cc(Cl)ccc2O1.
What is the InChIKey of 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide?
The InChIKey is RIBZTGKSURKSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-2-16-13-25(18-11-15(22)7-8-19(18)28-16)21(27)10-9-20(26)24-12-14-5-3-4-6-17(14)23/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,24,26).
What are the key properties of 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide?
4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide has a molecular weight of 421.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 5213972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).