1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide

C23H20Cl2N2O3 — CID 1477781

IUPAC1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C1C(Cl)=C(N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C23H20Cl2N2O3/c24-16-5-3-4-14(12-16)13-26-23(30)15-8-10-27(11-9-15)20-19(25)21(28)17-6-1-2-7-18(17)22(20)29/h1-7,12,15H,8-11,13H2,(H,26,30)
InChIKeyUXLFTMUCOZQEIP-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.20
Rot. Bonds4

About 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide

1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 1477781) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID1477781
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC Name1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C1C(Cl)=C(N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C23H20Cl2N2O3/c24-16-5-3-4-14(12-16)13-26-23(30)15-8-10-27(11-9-15)20-19(25)21(28)17-6-1-2-7-18(17)22(20)29/h1-7,12,15H,8-11,13H2,(H,26,30)
InChIKeyUXLFTMUCOZQEIP-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152955
N-[(3-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384677
N-[(3-chlorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603278
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 53202309
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
4-N-[(3-chlorophenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478442
N-[(3-chlorophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27535031
1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917663
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
N-[(3-chlorophenyl)methyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperidine-4-carboxamide
CID 53166137
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide (CID 1477781) is 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide is O=C1C(Cl)=C(N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is UXLFTMUCOZQEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c24-16-5-3-4-14(12-16)13-26-23(30)15-8-10-27(11-9-15)20-19(25)21(28)17-6-1-2-7-18(17)22(20)29/h1-7,12,15H,8-11,13H2,(H,26,30).
What are the key properties of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 443.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 1477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).