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

C23H28ClN5O4 — CID 11374892

IUPACethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(Cl)cc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN5O4/c1-5-8-11-27(6-2)20-12-16(4)26-23(22(20)29(31)32)28(15-21(30)33-7-3)19-10-9-18(24)13-17(19)14-25/h9-10,12-13H,5-8,11,15H2,1-4H3
InChIKeyFPTMEBDJTADHPA-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.15
Rot. Bonds11

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

ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate (PubChem CID 11374892) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate
PubChem CID11374892
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(Cl)cc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN5O4/c1-5-8-11-27(6-2)20-12-16(4)26-23(22(20)29(31)32)28(15-21(30)33-7-3)19-10-9-18(24)13-17(19)14-25/h9-10,12-13H,5-8,11,15H2,1-4H3
InChIKeyFPTMEBDJTADHPA-UHFFFAOYSA-N
XLogP5.15
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-4-chloro-2-cyanoanilino)acetate?
The IUPAC name of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate (CID 11374892) is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate?
The canonical SMILES for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate is CCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(Cl)cc2C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate?
The InChIKey is FPTMEBDJTADHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-5-8-11-27(6-2)20-12-16(4)26-23(22(20)29(31)32)28(15-21(30)33-7-3)19-10-9-18(24)13-17(19)14-25/h9-10,12-13H,5-8,11,15H2,1-4H3.
What are the key properties of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate?
ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-chloro-2-cyanoanilino)acetate has a molecular weight of 473.96 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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]-4-chloro-2-cyanoanilino)acetate is sourced from PubChem (CID 11374892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).