4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine

C20H28N4O3 — CID 11440195

IUPAC4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccc(OC)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O3/c1-6-8-11-23(7-2)18-13-15(4)21-20(19(18)24(25)26)22-17-10-9-16(27-5)12-14(17)3/h9-10,12-13H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyQPQIMNUOABLTSH-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.99
Rot. Bonds9

About 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine

4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine (PubChem CID 11440195) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
PubChem CID11440195
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2ccc(OC)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O3/c1-6-8-11-23(7-2)18-13-15(4)21-20(19(18)24(25)26)22-17-10-9-16(27-5)12-14(17)3/h9-10,12-13H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyQPQIMNUOABLTSH-UHFFFAOYSA-N
XLogP4.99
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.99
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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Related Compounds

2-N-(2-bromophenyl)-4-N-butyl-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
CID 11338740
4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
CID 10525974
N-butyl-N-ethyl-7-methoxy-2-methylquinolin-4-amine
CID 110434237
ethyl 2-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-(6-methoxy-2-methyl-3-pyridinyl)amino]acetate
CID 11385618
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23495471
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 161454492

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine?
The IUPAC name of 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine (CID 11440195) is 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine?
The canonical SMILES for 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine is CCCCN(CC)c1cc(C)nc(Nc2ccc(OC)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine?
The InChIKey is QPQIMNUOABLTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-6-8-11-23(7-2)18-13-15(4)21-20(19(18)24(25)26)22-17-10-9-16(27-5)12-14(17)3/h9-10,12-13H,6-8,11H2,1-5H3,(H,21,22).
What are the key properties of 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine?
4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine has a molecular weight of 372.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N-ethyl-2-N-(4-methoxy-2-methylphenyl)-6-methyl-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 11440195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).