N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine

C18H23N5O2 — CID 24623423

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ccc([N+](=O)[O-])cn3)c(C)c2)CC1
InChIInChI=1S/C18H23N5O2/c1-3-21-8-10-22(11-9-21)15-4-6-17(14(2)12-15)20-18-7-5-16(13-19-18)23(24)25/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyALAMMYKDVOAGED-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.18
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine (PubChem CID 24623423) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine
PubChem CID24623423
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ccc([N+](=O)[O-])cn3)c(C)c2)CC1
InChIInChI=1S/C18H23N5O2/c1-3-21-8-10-22(11-9-21)15-4-6-17(14(2)12-15)20-18-7-5-16(13-19-18)23(24)25/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyALAMMYKDVOAGED-UHFFFAOYSA-N
XLogP3.18
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine (CID 24623423) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine is CCN1CCN(c2ccc(Nc3ccc([N+](=O)[O-])cn3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine?
The InChIKey is ALAMMYKDVOAGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-21-8-10-22(11-9-21)15-4-6-17(14(2)12-15)20-18-7-5-16(13-19-18)23(24)25/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine has a molecular weight of 341.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 24623423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).