3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide

C23H22Cl2N2O4 — CID 146503219

IUPAC3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
SMILESCOc1ccc2nccc(CCC3OCC(NC(=O)c4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIInChI=1S/C23H22Cl2N2O4/c1-29-17-4-6-21-18(11-17)14(8-9-26-21)3-7-22-30-12-16(13-31-22)27-23(28)15-2-5-19(24)20(25)10-15/h2,4-6,8-11,16,22H,3,7,12-13H2,1H3,(H,27,28)
InChIKeyZCCQPOJAEYPDRY-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.65
Rot. Bonds6

About 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide

3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide (PubChem CID 146503219) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
PubChem CID146503219
Molecular FormulaC23H22Cl2N2O4
Molecular Weight461.35 g/mol
Exact Mass460.10
IUPAC Name3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
SMILESCOc1ccc2nccc(CCC3OCC(NC(=O)c4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIInChI=1S/C23H22Cl2N2O4/c1-29-17-4-6-21-18(11-17)14(8-9-26-21)3-7-22-30-12-16(13-31-22)27-23(28)15-2-5-19(24)20(25)10-15/h2,4-6,8-11,16,22H,3,7,12-13H2,1H3,(H,27,28)
InChIKeyZCCQPOJAEYPDRY-UHFFFAOYSA-N
XLogP4.65
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(8-Chloro-3-methylquinolin-4-yl)phenoxy]-N-ethylbenzamide
CID 44472998
Biarylether amide quinoline, 4k
CID 44472999
Biarylether amide quinoline, 4l
CID 44473000
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-quinolin-8-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256724
(3,4-Dichlorophenyl)-[4-fluoro-4-[(2-quinolin-8-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256810
N-[(3,4-dichlorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 145969933
2-[5-[(3,4-Dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146503182
3,4-dichloro-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 44535558
4-chloro-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-methoxybenzamide
CID 44535662
N-[(3,4-dichlorophenyl)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
CID 145969970
3-chloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide
CID 162652934
N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-4-methylbenzamide
CID 162655667

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide (CID 146503219) is 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide is COc1ccc2nccc(CCC3OCC(NC(=O)c4ccc(Cl)c(Cl)c4)CO3)c2c1.
What is the InChIKey of 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
The InChIKey is ZCCQPOJAEYPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-29-17-4-6-21-18(11-17)14(8-9-26-21)3-7-22-30-12-16(13-31-22)27-23(28)15-2-5-19(24)20(25)10-15/h2,4-6,8-11,16,22H,3,7,12-13H2,1H3,(H,27,28).
What are the key properties of 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide?
3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide has a molecular weight of 461.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]benzamide is sourced from PubChem (CID 146503219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).