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

C22H28Cl2N4O4 — CID 11329174

IUPACethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C22H28Cl2N4O4/c1-5-8-11-26(6-2)19-12-15(4)25-22(21(19)28(30)31)27(14-20(29)32-7-3)18-10-9-16(23)13-17(18)24/h9-10,12-13H,5-8,11,14H2,1-4H3
InChIKeyMMFIZVGUBRFEHE-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.93
Rot. Bonds11

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

ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate (PubChem CID 11329174) has the molecular formula C22H28Cl2N4O4 and a molecular weight of 483.40 g/mol. Its IUPAC name is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate
PubChem CID11329174
Molecular FormulaC22H28Cl2N4O4
Molecular Weight483.40 g/mol
Exact Mass482.15
IUPAC Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C22H28Cl2N4O4/c1-5-8-11-26(6-2)19-12-15(4)25-22(21(19)28(30)31)27(14-20(29)32-7-3)18-10-9-16(23)13-17(18)24/h9-10,12-13H,5-8,11,14H2,1-4H3
InChIKeyMMFIZVGUBRFEHE-UHFFFAOYSA-N
XLogP5.93
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.93
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-dichloroanilino)acetate?
The IUPAC name of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate (CID 11329174) is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate is CCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate?
The InChIKey is MMFIZVGUBRFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O4/c1-5-8-11-26(6-2)19-12-15(4)25-22(21(19)28(30)31)27(14-20(29)32-7-3)18-10-9-16(23)13-17(18)24/h9-10,12-13H,5-8,11,14H2,1-4H3.
What are the key properties of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate?
ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,4-dichloroanilino)acetate has a molecular weight of 483.40 g/mol, XLogP of 5.93, 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-dichloroanilino)acetate is sourced from PubChem (CID 11329174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).