[2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate

C28H27Cl2N3O5 — CID 155967867

IUPAC[2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
SMILESCOc1ccc(C2C(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)CCC(=O)N2C)cc1
InChIInChI=1S/C28H27Cl2N3O5/c1-33-25(34)13-8-19(26(33)17-6-10-22(37-2)11-7-17)16-38-27(35)18-4-3-5-20(14-18)31-28(36)32-21-9-12-23(29)24(30)15-21/h3-7,9-12,14-15,19,26H,8,13,16H2,1-2H3,(H2,31,32,36)
InChIKeyXUBRXPPYFZUAKZ-UHFFFAOYSA-N
MW556.45 g/mol
LogP6.41
Rot. Bonds7

About [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate

[2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate (PubChem CID 155967867) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
PubChem CID155967867
Molecular FormulaC28H27Cl2N3O5
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Name[2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
SMILESCOc1ccc(C2C(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)CCC(=O)N2C)cc1
InChIInChI=1S/C28H27Cl2N3O5/c1-33-25(34)13-8-19(26(33)17-6-10-22(37-2)11-7-17)16-38-27(35)18-4-3-5-20(14-18)31-28(36)32-21-9-12-23(29)24(30)15-21/h3-7,9-12,14-15,19,26H,8,13,16H2,1-2H3,(H2,31,32,36)
InChIKeyXUBRXPPYFZUAKZ-UHFFFAOYSA-N
XLogP6.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate with MolForge

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Related Compounds

(2R,3S)-N-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 95740327
(2S,3R)-N-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 95740324
(5S,6S)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-1-methylpiperidin-2-one
CID 95240640
(2S,3R)-N-(4-methoxyphenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 29132160
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 42651543
[(2R,3S)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidin-3-yl]methyl acetate
CID 100619884
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
2-(4-methoxyphenyl)-1-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-oxopiperidine-3-carboxamide
CID 171143889
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
cyclopropylmethyl 3-(propan-2-ylcarbamoylamino)benzoate
CID 47348411
N-cyclopropyl-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 71689571

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate (CID 155967867) is [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate is COc1ccc(C2C(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)CCC(=O)N2C)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The InChIKey is XUBRXPPYFZUAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c1-33-25(34)13-8-19(26(33)17-6-10-22(37-2)11-7-17)16-38-27(35)18-4-3-5-20(14-18)31-28(36)32-21-9-12-23(29)24(30)15-21/h3-7,9-12,14-15,19,26H,8,13,16H2,1-2H3,(H2,31,32,36).
What are the key properties of [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
[2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate has a molecular weight of 556.45 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1-methyl-6-oxopiperidin-3-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 155967867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).