N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide

C29H30Cl2N2O3 — CID 5017980

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
SMILESCCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc1)C(=O)CO2
InChIInChI=1S/C29H30Cl2N2O3/c1-4-29(2,3)22-10-12-26-25(15-22)33(27(34)18-36-26)17-19-5-7-21(8-6-19)28(35)32-14-13-20-9-11-23(30)16-24(20)31/h5-12,15-16H,4,13-14,17-18H2,1-3H3,(H,32,35)
InChIKeyUSMUUCUQCQKFSL-UHFFFAOYSA-N
MW525.48 g/mol
LogP6.58
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide (PubChem CID 5017980) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
PubChem CID5017980
Molecular FormulaC29H30Cl2N2O3
Molecular Weight525.48 g/mol
Exact Mass524.16
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
SMILESCCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc1)C(=O)CO2
InChIInChI=1S/C29H30Cl2N2O3/c1-4-29(2,3)22-10-12-26-25(15-22)33(27(34)18-36-26)17-19-5-7-21(8-6-19)28(35)32-14-13-20-9-11-23(30)16-24(20)31/h5-12,15-16H,4,13-14,17-18H2,1-3H3,(H,32,35)
InChIKeyUSMUUCUQCQKFSL-UHFFFAOYSA-N
XLogP6.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023913
N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 4286507
N-(2-methoxyethyl)-5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 5222225
5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42788114
N-(furan-2-ylmethyl)-3-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 4615432
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000
N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 5061688
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
CID 4603306
4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propylbenzamide
CID 4256627
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 3550394
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide (CID 5017980) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide is CCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc1)C(=O)CO2.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is USMUUCUQCQKFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-4-29(2,3)22-10-12-26-25(15-22)33(27(34)18-36-26)17-19-5-7-21(8-6-19)28(35)32-14-13-20-9-11-23(30)16-24(20)31/h5-12,15-16H,4,13-14,17-18H2,1-3H3,(H,32,35).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 525.48 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 5017980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).