N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

C24H27ClN4O4 — CID 1450961

IUPACN-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)C(C)(C)O3)CC1
InChIInChI=1S/C24H27ClN4O4/c1-24(2)23(32)29(15-21(30)26-18-7-5-17(25)6-8-18)19-14-16(4-9-20(19)33-24)22(31)28-12-10-27(3)11-13-28/h4-9,14H,10-13,15H2,1-3H3,(H,26,30)
InChIKeyPWFRBOPKXAIUAS-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.87
Rot. Bonds4

About N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 1450961) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID1450961
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC NameN-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)C(C)(C)O3)CC1
InChIInChI=1S/C24H27ClN4O4/c1-24(2)23(32)29(15-21(30)26-18-7-5-17(25)6-8-18)19-14-16(4-9-20(19)33-24)22(31)28-12-10-27(3)11-13-28/h4-9,14H,10-13,15H2,1-3H3,(H,26,30)
InChIKeyPWFRBOPKXAIUAS-UHFFFAOYSA-N
XLogP2.87
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450926
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820
2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450928
6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861
N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222872
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222890

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 1450961) is N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is CN1CCN(C(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)C(C)(C)O3)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is PWFRBOPKXAIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-24(2)23(32)29(15-21(30)26-18-7-5-17(25)6-8-18)19-14-16(4-9-20(19)33-24)22(31)28-12-10-27(3)11-13-28/h4-9,14H,10-13,15H2,1-3H3,(H,26,30).
What are the key properties of N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 470.96 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 1450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).