N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine

C18H18N4O3 — CID 133436706

IUPACN-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCCOc1cc(CNc2cc(C)nc3c([N+](=O)[O-])cccc23)ccn1
InChIInChI=1S/C18H18N4O3/c1-3-25-17-10-13(7-8-19-17)11-20-15-9-12(2)21-18-14(15)5-4-6-16(18)22(23)24/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyOHTZRFCZWCCTMW-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.86
Rot. Bonds6

About N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine

N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine (PubChem CID 133436706) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
PubChem CID133436706
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCCOc1cc(CNc2cc(C)nc3c([N+](=O)[O-])cccc23)ccn1
InChIInChI=1S/C18H18N4O3/c1-3-25-17-10-13(7-8-19-17)11-20-15-9-12(2)21-18-14(15)5-4-6-16(18)22(23)24/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyOHTZRFCZWCCTMW-UHFFFAOYSA-N
XLogP3.86
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.86
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 N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
The IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine (CID 133436706) is N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine.
What is the SMILES notation for N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
The canonical SMILES for N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine is CCOc1cc(CNc2cc(C)nc3c([N+](=O)[O-])cccc23)ccn1.
What is the InChIKey of N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
The InChIKey is OHTZRFCZWCCTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-25-17-10-13(7-8-19-17)11-20-15-9-12(2)21-18-14(15)5-4-6-16(18)22(23)24/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine has a molecular weight of 338.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine is sourced from PubChem (CID 133436706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).