4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride

C19H25ClN4O3 — CID 44531974

IUPAC4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride
SMILESCCN(c1ccc(O)c(CN2CCCCC2)c1)c1ccc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-2-22(19-9-7-17(13-20-19)23(25)26)16-6-8-18(24)15(12-16)14-21-10-4-3-5-11-21;/h6-9,12-13,24H,2-5,10-11,14H2,1H3;1H
InChIKeyZQUXANHLSYQPIN-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.26
Rot. Bonds6

About 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride

4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride (PubChem CID 44531974) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride
PubChem CID44531974
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride
SMILESCCN(c1ccc(O)c(CN2CCCCC2)c1)c1ccc([N+](=O)[O-])cn1.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-2-22(19-9-7-17(13-20-19)23(25)26)16-6-8-18(24)15(12-16)14-21-10-4-3-5-11-21;/h6-9,12-13,24H,2-5,10-11,14H2,1H3;1H
InChIKeyZQUXANHLSYQPIN-UHFFFAOYSA-N
XLogP4.26
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride?
The IUPAC name of 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride (CID 44531974) is 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride.
What is the SMILES notation for 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride?
The canonical SMILES for 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride is CCN(c1ccc(O)c(CN2CCCCC2)c1)c1ccc([N+](=O)[O-])cn1.Cl.
What is the InChIKey of 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride?
The InChIKey is ZQUXANHLSYQPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.ClH/c1-2-22(19-9-7-17(13-20-19)23(25)26)16-6-8-18(24)15(12-16)14-21-10-4-3-5-11-21;/h6-9,12-13,24H,2-5,10-11,14H2,1H3;1H.
What are the key properties of 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride?
4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride is sourced from PubChem (CID 44531974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).