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

C23H27Cl2N5O4 — CID 11249191

IUPACethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2c(Cl)cc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C23H27Cl2N5O4/c1-5-8-9-28(6-2)19-10-15(4)27-23(22(19)30(32)33)29(14-20(31)34-7-3)21-17(24)11-16(13-26)12-18(21)25/h10-12H,5-9,14H2,1-4H3
InChIKeyLAVUDQIHFSAMKK-UHFFFAOYSA-N
MW508.41 g/mol
LogP5.80
Rot. Bonds11

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

ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate (PubChem CID 11249191) has the molecular formula C23H27Cl2N5O4 and a molecular weight of 508.41 g/mol. Its IUPAC name is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate
PubChem CID11249191
Molecular FormulaC23H27Cl2N5O4
Molecular Weight508.41 g/mol
Exact Mass507.14
IUPAC Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2c(Cl)cc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C23H27Cl2N5O4/c1-5-8-9-28(6-2)19-10-15(4)27-23(22(19)30(32)33)29(14-20(31)34-7-3)21-17(24)11-16(13-26)12-18(21)25/h10-12H,5-9,14H2,1-4H3
InChIKeyLAVUDQIHFSAMKK-UHFFFAOYSA-N
XLogP5.80
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.80
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]-2,6-dichloro-4-cyanoanilino)acetate?
The IUPAC name of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate (CID 11249191) is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate?
The canonical SMILES for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate is CCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2c(Cl)cc(C#N)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate?
The InChIKey is LAVUDQIHFSAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O4/c1-5-8-9-28(6-2)19-10-15(4)27-23(22(19)30(32)33)29(14-20(31)34-7-3)21-17(24)11-16(13-26)12-18(21)25/h10-12H,5-9,14H2,1-4H3.
What are the key properties of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate?
ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate has a molecular weight of 508.41 g/mol, XLogP of 5.80, 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]-2,6-dichloro-4-cyanoanilino)acetate is sourced from PubChem (CID 11249191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).