ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate

C24H34N4O4 — CID 68796879

IUPACethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C24H34N4O4/c1-7-10-13-26(8-2)21-15-19(6)25-24(23(21)28(30)31)27(16-22(29)32-9-3)20-12-11-17(4)14-18(20)5/h11-12,14-15H,7-10,13,16H2,1-6H3
InChIKeyVNWQBTPZDWVRKW-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.24
Rot. Bonds11

About ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate

ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate (PubChem CID 68796879) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate
PubChem CID68796879
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C24H34N4O4/c1-7-10-13-26(8-2)21-15-19(6)25-24(23(21)28(30)31)27(16-22(29)32-9-3)20-12-11-17(4)14-18(20)5/h11-12,14-15H,7-10,13,16H2,1-6H3
InChIKeyVNWQBTPZDWVRKW-UHFFFAOYSA-N
XLogP5.24
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate?
The IUPAC name of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate (CID 68796879) is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate?
The canonical SMILES for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate is CCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate?
The InChIKey is VNWQBTPZDWVRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-7-10-13-26(8-2)21-15-19(6)25-24(23(21)28(30)31)27(16-22(29)32-9-3)20-12-11-17(4)14-18(20)5/h11-12,14-15H,7-10,13,16H2,1-6H3.
What are the key properties of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate?
ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate has a molecular weight of 442.56 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dimethylanilino)acetate is sourced from PubChem (CID 68796879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).