5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide

C23H27ClN4O4 — CID 142330726

IUPAC5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide
SMILESCC.Cc1ccc(Cl)c(COc2ccc(Nc3c(C)cccc3[N+](=O)[O-])nc2)c1.NC=O
InChIInChI=1S/C20H18ClN3O3.C2H6.CH3NO/c1-13-6-8-17(21)15(10-13)12-27-16-7-9-19(22-11-16)23-20-14(2)4-3-5-18(20)24(25)26;1-2;2-1-3/h3-11H,12H2,1-2H3,(H,22,23);1-2H3;1H,(H2,2,3)
InChIKeyJIZRGBVALQNZSC-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.71
Rot. Bonds6

About 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide

5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide (PubChem CID 142330726) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide.

Molecular Properties

Compound Name5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide
PubChem CID142330726
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide
SMILESCC.Cc1ccc(Cl)c(COc2ccc(Nc3c(C)cccc3[N+](=O)[O-])nc2)c1.NC=O
InChIInChI=1S/C20H18ClN3O3.C2H6.CH3NO/c1-13-6-8-17(21)15(10-13)12-27-16-7-9-19(22-11-16)23-20-14(2)4-3-5-18(20)24(25)26;1-2;2-1-3/h3-11H,12H2,1-2H3,(H,22,23);1-2H3;1H,(H2,2,3)
InChIKeyJIZRGBVALQNZSC-UHFFFAOYSA-N
XLogP5.71
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide?
The IUPAC name of 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide (CID 142330726) is 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide.
What is the SMILES notation for 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide?
The canonical SMILES for 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide is CC.Cc1ccc(Cl)c(COc2ccc(Nc3c(C)cccc3[N+](=O)[O-])nc2)c1.NC=O.
What is the InChIKey of 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide?
The InChIKey is JIZRGBVALQNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3.C2H6.CH3NO/c1-13-6-8-17(21)15(10-13)12-27-16-7-9-19(22-11-16)23-20-14(2)4-3-5-18(20)24(25)26;1-2;2-1-3/h3-11H,12H2,1-2H3,(H,22,23);1-2H3;1H,(H2,2,3).
What are the key properties of 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide?
5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide has a molecular weight of 458.95 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide is sourced from PubChem (CID 142330726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).