N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline

C28H31N3O5 — CID 132942214

IUPACN-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(CC2=CC(C)(C)Nc3cc(OC)cc(OC)c32)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H31N3O5/c1-28(2)17-19(27-25(30-28)15-23(35-4)16-26(27)36-5)14-24(18-7-6-8-21(13-18)31(32)33)29-20-9-11-22(34-3)12-10-20/h6-13,15-17,24,29-30H,14H2,1-5H3
InChIKeyXGHSQFIVEBYWNI-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.45
Rot. Bonds9

About N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline

N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline (PubChem CID 132942214) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline
PubChem CID132942214
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(CC2=CC(C)(C)Nc3cc(OC)cc(OC)c32)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H31N3O5/c1-28(2)17-19(27-25(30-28)15-23(35-4)16-26(27)36-5)14-24(18-7-6-8-21(13-18)31(32)33)29-20-9-11-22(34-3)12-10-20/h6-13,15-17,24,29-30H,14H2,1-5H3
InChIKeyXGHSQFIVEBYWNI-UHFFFAOYSA-N
XLogP6.45
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline?
The IUPAC name of N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline (CID 132942214) is N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline?
The canonical SMILES for N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline is COc1ccc(NC(CC2=CC(C)(C)Nc3cc(OC)cc(OC)c32)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline?
The InChIKey is XGHSQFIVEBYWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2)17-19(27-25(30-28)15-23(35-4)16-26(27)36-5)14-24(18-7-6-8-21(13-18)31(32)33)29-20-9-11-22(34-3)12-10-20/h6-13,15-17,24,29-30H,14H2,1-5H3.
What are the key properties of N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline?
N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline has a molecular weight of 489.57 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)-1-(3-nitrophenyl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 132942214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).