N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

C35H35N3O5 — CID 22917190

IUPACN-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(OCCNC(C)c4ccc(OC)c(OC)c4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C35H35N3O5/c1-23(24-12-17-33(41-3)34(21-24)42-4)36-18-19-43-27-15-13-26(14-16-27)37-35(39)30-22-32(25-8-7-9-28(20-25)40-2)38-31-11-6-5-10-29(30)31/h5-17,20-23,36H,18-19H2,1-4H3,(H,37,39)
InChIKeyPSIJEWYASVZPDV-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.91
Rot. Bonds12

About N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 22917190) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
PubChem CID22917190
Molecular FormulaC35H35N3O5
Molecular Weight577.68 g/mol
Exact Mass577.26
IUPAC NameN-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(OCCNC(C)c4ccc(OC)c(OC)c4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C35H35N3O5/c1-23(24-12-17-33(41-3)34(21-24)42-4)36-18-19-43-27-15-13-26(14-16-27)37-35(39)30-22-32(25-8-7-9-28(20-25)40-2)38-31-11-6-5-10-29(30)31/h5-17,20-23,36H,18-19H2,1-4H3,(H,37,39)
InChIKeyPSIJEWYASVZPDV-UHFFFAOYSA-N
XLogP6.91
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4557332
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
2-(2,5-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 2965771
2-(3-propoxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 5103750
N-(4-butan-2-ylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 3554541
2-(4-butoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3274863
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 2161835
2-(3-methylphenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3596091
N-(2-methoxy-5-nitrophenyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 5219745
ethyl 4-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 4580773
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 22917190) is N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(OCCNC(C)c4ccc(OC)c(OC)c4)cc3)c3ccccc3n2)c1.
What is the InChIKey of N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is PSIJEWYASVZPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-23(24-12-17-33(41-3)34(21-24)42-4)36-18-19-43-27-15-13-26(14-16-27)37-35(39)30-22-32(25-8-7-9-28(20-25)40-2)38-31-11-6-5-10-29(30)31/h5-17,20-23,36H,18-19H2,1-4H3,(H,37,39).
What are the key properties of N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide?
N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 22917190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).