N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride

C24H27Cl2FN4O2 — CID 175500214

IUPACN-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride
SMILESCc1cc(NC(C)c2cc([N+](=O)[O-])cc(C)c2F)c2cc(C3=CCNCC3)ccc2n1.Cl.Cl
InChIInChI=1S/C24H25FN4O2.2ClH/c1-14-10-19(29(30)31)13-20(24(14)25)16(3)28-23-11-15(2)27-22-5-4-18(12-21(22)23)17-6-8-26-9-7-17;;/h4-6,10-13,16,26H,7-9H2,1-3H3,(H,27,28);2*1H
InChIKeyIQZDEDOHJFOIFA-UHFFFAOYSA-N
MW493.41 g/mol
LogP6.29
Rot. Bonds5

About N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride

N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride (PubChem CID 175500214) has the molecular formula C24H27Cl2FN4O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride
PubChem CID175500214
Molecular FormulaC24H27Cl2FN4O2
Molecular Weight493.41 g/mol
Exact Mass492.15
IUPAC NameN-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride
SMILESCc1cc(NC(C)c2cc([N+](=O)[O-])cc(C)c2F)c2cc(C3=CCNCC3)ccc2n1.Cl.Cl
InChIInChI=1S/C24H25FN4O2.2ClH/c1-14-10-19(29(30)31)13-20(24(14)25)16(3)28-23-11-15(2)27-22-5-4-18(12-21(22)23)17-6-8-26-9-7-17;;/h4-6,10-13,16,26H,7-9H2,1-3H3,(H,27,28);2*1H
InChIKeyIQZDEDOHJFOIFA-UHFFFAOYSA-N
XLogP6.29
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride?
The IUPAC name of N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride (CID 175500214) is N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride.
What is the SMILES notation for N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride?
The canonical SMILES for N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride is Cc1cc(NC(C)c2cc([N+](=O)[O-])cc(C)c2F)c2cc(C3=CCNCC3)ccc2n1.Cl.Cl.
What is the InChIKey of N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride?
The InChIKey is IQZDEDOHJFOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2.2ClH/c1-14-10-19(29(30)31)13-20(24(14)25)16(3)28-23-11-15(2)27-22-5-4-18(12-21(22)23)17-6-8-26-9-7-17;;/h4-6,10-13,16,26H,7-9H2,1-3H3,(H,27,28);2*1H.
What are the key properties of N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride?
N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride has a molecular weight of 493.41 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride is sourced from PubChem (CID 175500214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).