ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate

C22H21Cl2N3O3 — CID 19592589

IUPACethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1CN(C)C
InChIInChI=1S/C22H21Cl2N3O3/c1-4-30-22(29)14-11-25-20-13(15(14)12-27(2)3)7-5-10-18(20)26-21(28)19-16(23)8-6-9-17(19)24/h5-11H,4,12H2,1-3H3,(H,26,28)
InChIKeyYBDLESVEQHQZLC-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.03
Rot. Bonds6

About ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate

ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate (PubChem CID 19592589) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate
PubChem CID19592589
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Nameethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1CN(C)C
InChIInChI=1S/C22H21Cl2N3O3/c1-4-30-22(29)14-11-25-20-13(15(14)12-27(2)3)7-5-10-18(20)26-21(28)19-16(23)8-6-9-17(19)24/h5-11H,4,12H2,1-3H3,(H,26,28)
InChIKeyYBDLESVEQHQZLC-UHFFFAOYSA-N
XLogP5.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
CID 19592439
ethyl 3-[8-[(2,6-dichlorobenzoyl)amino]-3-ethylquinolin-4-yl]propanoate
CID 19592289
N-[4-(2-amino-2-oxoethyl)-3-chloroquinolin-8-yl]-2,6-dichlorobenzamide
CID 19592480
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
N-[3-bromo-4-(bromomethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592628
ethyl 4-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoate
CID 44577383
2,6-dichloro-N-(3-methyl-4-pyrimidin-2-ylsulfanylquinolin-8-yl)benzamide
CID 19592443
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate (CID 19592589) is ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1CN(C)C.
What is the InChIKey of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate?
The InChIKey is YBDLESVEQHQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-4-30-22(29)14-11-25-20-13(15(14)12-27(2)3)7-5-10-18(20)26-21(28)19-16(23)8-6-9-17(19)24/h5-11H,4,12H2,1-3H3,(H,26,28).
What are the key properties of ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate?
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate has a molecular weight of 446.33 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[(dimethylamino)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 19592589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).