4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

C27H24Cl2N4O4 — CID 21141862

IUPAC4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccc([NH+]([O-])O)cc2)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1
InChIInChI=1S/C27H24Cl2N4O4/c1-15-23(26(34)31-20-7-3-5-18(28)13-20)25(17-9-11-22(12-10-17)33(36)37)24(16(2)30-15)27(35)32-21-8-4-6-19(29)14-21/h3-14,25,30,33,36H,1-2H3,(H,31,34)(H,32,35)
InChIKeyYFZIVNADFYURHU-UHFFFAOYSA-N
MW539.42 g/mol
LogP4.91
Rot. Bonds6

About 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 21141862) has the molecular formula C27H24Cl2N4O4 and a molecular weight of 539.42 g/mol. Its IUPAC name is 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID21141862
Molecular FormulaC27H24Cl2N4O4
Molecular Weight539.42 g/mol
Exact Mass538.12
IUPAC Name4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccc([NH+]([O-])O)cc2)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1
InChIInChI=1S/C27H24Cl2N4O4/c1-15-23(26(34)31-20-7-3-5-18(28)13-20)25(17-9-11-22(12-10-17)33(36)37)24(16(2)30-15)27(35)32-21-8-4-6-19(29)14-21/h3-14,25,30,33,36H,1-2H3,(H,31,34)(H,32,35)
InChIKeyYFZIVNADFYURHU-UHFFFAOYSA-N
XLogP4.91
TPSA117.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (CID 21141862) is 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccc([NH+]([O-])O)cc2)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1.
What is the InChIKey of 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is YFZIVNADFYURHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4/c1-15-23(26(34)31-20-7-3-5-18(28)13-20)25(17-9-11-22(12-10-17)33(36)37)24(16(2)30-15)27(35)32-21-8-4-6-19(29)14-21/h3-14,25,30,33,36H,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 539.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21141862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).