N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

C29H28Cl3N3O4 — CID 22063092

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H27Cl2N3O4.ClH/c1-18-5-4-6-19-17-38-29(37)34(27(18)19)21-11-13-33(14-12-21)16-26(35)32-25-10-9-20(30)15-23(25)28(36)22-7-2-3-8-24(22)31;/h2-10,15,21H,11-14,16-17H2,1H3,(H,32,35);1H
InChIKeyJVVOTBAUDUKPQL-UHFFFAOYSA-N
MW588.92 g/mol
LogP6.51
Rot. Bonds6

About N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 22063092) has the molecular formula C29H28Cl3N3O4 and a molecular weight of 588.92 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID22063092
Molecular FormulaC29H28Cl3N3O4
Molecular Weight588.92 g/mol
Exact Mass587.11
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H27Cl2N3O4.ClH/c1-18-5-4-6-19-17-38-29(37)34(27(18)19)21-11-13-33(14-12-21)16-26(35)32-25-10-9-20(30)15-23(25)28(36)22-7-2-3-8-24(22)31;/h2-10,15,21H,11-14,16-17H2,1H3,(H,32,35);1H
InChIKeyJVVOTBAUDUKPQL-UHFFFAOYSA-N
XLogP6.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(9-hydroxy-9H-fluoren-4-yl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 11237711
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide
CID 10252461
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 11408358
N-(4-acetylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 11754799
N-(2-benzoyl-4-chlorophenyl)-2-piperidin-1-ylacetamide;hydrochloride
CID 3039234
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 10459583
2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide
CID 10317576
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908238
N-(9-hydroxy-9H-fluoren-3-yl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10006877
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 22063092) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3Cl)CC1)C(=O)OC2.Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is JVVOTBAUDUKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O4.ClH/c1-18-5-4-6-19-17-38-29(37)34(27(18)19)21-11-13-33(14-12-21)16-26(35)32-25-10-9-20(30)15-23(25)28(36)22-7-2-3-8-24(22)31;/h2-10,15,21H,11-14,16-17H2,1H3,(H,32,35);1H.
What are the key properties of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 588.92 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 22063092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).