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

C28H31ClN2O3 — CID 132942216

IUPACN-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(CC2=CC(C)(C)Nc3cc(OC)cc(OC)c32)c2cccc(Cl)c2)cc1
InChIInChI=1S/C28H31ClN2O3/c1-28(2)17-19(27-25(31-28)15-23(33-4)16-26(27)34-5)14-24(18-7-6-8-20(29)13-18)30-21-9-11-22(32-3)12-10-21/h6-13,15-17,24,30-31H,14H2,1-5H3
InChIKeyNRQOFXROUKSOCK-UHFFFAOYSA-N
MW479.02 g/mol
LogP7.20
Rot. Bonds8

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

N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline (PubChem CID 132942216) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline
PubChem CID132942216
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC NameN-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(CC2=CC(C)(C)Nc3cc(OC)cc(OC)c32)c2cccc(Cl)c2)cc1
InChIInChI=1S/C28H31ClN2O3/c1-28(2)17-19(27-25(31-28)15-23(33-4)16-26(27)34-5)14-24(18-7-6-8-20(29)13-18)30-21-9-11-22(32-3)12-10-21/h6-13,15-17,24,30-31H,14H2,1-5H3
InChIKeyNRQOFXROUKSOCK-UHFFFAOYSA-N
XLogP7.20
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline?
The IUPAC name of N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline (CID 132942216) is N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline is COc1ccc(NC(CC2=CC(C)(C)Nc3cc(OC)cc(OC)c32)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline?
The InChIKey is NRQOFXROUKSOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-28(2)17-19(27-25(31-28)15-23(33-4)16-26(27)34-5)14-24(18-7-6-8-20(29)13-18)30-21-9-11-22(32-3)12-10-21/h6-13,15-17,24,30-31H,14H2,1-5H3.
What are the key properties of N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline?
N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline has a molecular weight of 479.02 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-(5,7-dimethoxy-2,2-dimethyl-1H-quinolin-4-yl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 132942216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).