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

C19H22ClN5O2 — CID 11326673

IUPAC4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN5O2/c1-4-6-9-24(5-2)17-10-13(3)22-19(18(17)25(26)27)23-16-8-7-14(12-21)11-15(16)20/h7-8,10-11H,4-6,9H2,1-3H3,(H,22,23)
InChIKeyLUXDWMIXWSMJQW-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.19
Rot. Bonds8

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

4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile (PubChem CID 11326673) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile
PubChem CID11326673
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN5O2/c1-4-6-9-24(5-2)17-10-13(3)22-19(18(17)25(26)27)23-16-8-7-14(12-21)11-15(16)20/h7-8,10-11H,4-6,9H2,1-3H3,(H,22,23)
InChIKeyLUXDWMIXWSMJQW-UHFFFAOYSA-N
XLogP5.19
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile (CID 11326673) is 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile is CCCCN(CC)c1cc(C)nc(Nc2ccc(C#N)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile?
The InChIKey is LUXDWMIXWSMJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-4-6-9-24(5-2)17-10-13(3)22-19(18(17)25(26)27)23-16-8-7-14(12-21)11-15(16)20/h7-8,10-11H,4-6,9H2,1-3H3,(H,22,23).
What are the key properties of 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile?
4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile has a molecular weight of 387.87 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3-chlorobenzonitrile is sourced from PubChem (CID 11326673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).