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

C23H33N5O5 — CID 11385618

IUPACethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(OC)nc2C)c1[N+](=O)[O-]
InChIInChI=1S/C23H33N5O5/c1-7-10-13-26(8-2)19-14-16(4)24-23(22(19)28(30)31)27(15-21(29)33-9-3)18-11-12-20(32-6)25-17(18)5/h11-12,14H,7-10,13,15H2,1-6H3
InChIKeyAKQWJUDNCMVGAV-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.34
Rot. Bonds12

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

ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate (PubChem CID 11385618) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate
PubChem CID11385618
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nameethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(OC)nc2C)c1[N+](=O)[O-]
InChIInChI=1S/C23H33N5O5/c1-7-10-13-26(8-2)19-14-16(4)24-23(22(19)28(30)31)27(15-21(29)33-9-3)18-11-12-20(32-6)25-17(18)5/h11-12,14H,7-10,13,15H2,1-6H3
InChIKeyAKQWJUDNCMVGAV-UHFFFAOYSA-N
XLogP4.34
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate with MolForge

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Related Compounds

ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2,6-dichloro-4-cyanoanilino)acetate
CID 11249191
ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate
CID 11237357
4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
CID 11440195
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
CID 11338740
ethyl 2-[ethyl-(4-methoxypyrimidin-2-yl)amino]acetate
CID 62004945
ethyl 2-[(4-methoxy-6-methylpyrimidin-2-yl)-propylamino]acetate
CID 112706252
ethyl 2-(2-hydroxy-4-nitro-N-pentanoylanilino)acetate
CID 54331301
4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
CID 10525974
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
N-butyl-N-ethyl-7-methoxy-2-methylquinolin-4-amine
CID 110434237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate (CID 11385618) is ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate is CCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(OC)nc2C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate?
The InChIKey is AKQWJUDNCMVGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-7-10-13-26(8-2)19-14-16(4)24-23(22(19)28(30)31)27(15-21(29)33-9-3)18-11-12-20(32-6)25-17(18)5/h11-12,14H,7-10,13,15H2,1-6H3.
What are the key properties of ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate?
ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate has a molecular weight of 459.55 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate is sourced from PubChem (CID 11385618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).