ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate

C30H28Cl2N4O5 — CID 67595473

IUPACethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cc4ccccc4nc3C)c2Cl)c1
InChIInChI=1S/C30H28Cl2N4O5/c1-4-40-29(38)20-9-7-10-21(14-20)35-30(39)33-16-27(37)36(3)25-13-12-23(31)22(28(25)32)17-41-26-15-19-8-5-6-11-24(19)34-18(26)2/h5-15H,4,16-17H2,1-3H3,(H2,33,35,39)
InChIKeyFNOLQJPFPBAJLI-UHFFFAOYSA-N
MW595.48 g/mol
LogP6.39
Rot. Bonds9

About ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate

ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 67595473) has the molecular formula C30H28Cl2N4O5 and a molecular weight of 595.48 g/mol. Its IUPAC name is ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID67595473
Molecular FormulaC30H28Cl2N4O5
Molecular Weight595.48 g/mol
Exact Mass594.14
IUPAC Nameethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cc4ccccc4nc3C)c2Cl)c1
InChIInChI=1S/C30H28Cl2N4O5/c1-4-40-29(38)20-9-7-10-21(14-20)35-30(39)33-16-27(37)36(3)25-13-12-23(31)22(28(25)32)17-41-26-15-19-8-5-6-11-24(19)34-18(26)2/h5-15H,4,16-17H2,1-3H3,(H2,33,35,39)
InChIKeyFNOLQJPFPBAJLI-UHFFFAOYSA-N
XLogP6.39
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide
CID 67596340
4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 67701585
2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 22113194
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide
CID 22113120
N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylmethylcarbamoylamino)acetamide;dihydrochloride
CID 67633222
2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide
CID 67595477
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride
CID 22113279
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-4-phenylbutanamide
CID 19710631
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide
CID 22113388
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 22113365
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride
CID 22113402
N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride
CID 18923686

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate (CID 67595473) is ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cc4ccccc4nc3C)c2Cl)c1.
What is the InChIKey of ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is FNOLQJPFPBAJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5/c1-4-40-29(38)20-9-7-10-21(14-20)35-30(39)33-16-27(37)36(3)25-13-12-23(31)22(28(25)32)17-41-26-15-19-8-5-6-11-24(19)34-18(26)2/h5-15H,4,16-17H2,1-3H3,(H2,33,35,39).
What are the key properties of ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate?
ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 595.48 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 67595473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).