3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide

C32H33Cl2N5O5 — CID 22112916

IUPAC3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1
InChIInChI=1S/C32H33Cl2N5O5/c1-20-11-12-21-7-6-10-27(30(21)36-20)44-19-24-25(33)13-14-26(29(24)34)39(3)28(40)18-35-32(42)37-23-9-5-8-22(17-23)31(41)38(2)15-16-43-4/h5-14,17H,15-16,18-19H2,1-4H3,(H2,35,37,42)
InChIKeyFWVWFSXKDZIABA-UHFFFAOYSA-N
MW638.55 g/mol
LogP5.93
Rot. Bonds11

About 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 22112916) has the molecular formula C32H33Cl2N5O5 and a molecular weight of 638.55 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID22112916
Molecular FormulaC32H33Cl2N5O5
Molecular Weight638.55 g/mol
Exact Mass637.19
IUPAC Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1
InChIInChI=1S/C32H33Cl2N5O5/c1-20-11-12-21-7-6-10-27(30(21)36-20)44-19-24-25(33)13-14-26(29(24)34)39(3)28(40)18-35-32(42)37-23-9-5-8-22(17-23)31(41)38(2)15-16-43-4/h5-14,17H,15-16,18-19H2,1-4H3,(H2,35,37,42)
InChIKeyFWVWFSXKDZIABA-UHFFFAOYSA-N
XLogP5.93
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide (CID 22112916) is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.
What is the InChIKey of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is FWVWFSXKDZIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O5/c1-20-11-12-21-7-6-10-27(30(21)36-20)44-19-24-25(33)13-14-26(29(24)34)39(3)28(40)18-35-32(42)37-23-9-5-8-22(17-23)31(41)38(2)15-16-43-4/h5-14,17H,15-16,18-19H2,1-4H3,(H2,35,37,42).
What are the key properties of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide?
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 638.55 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 22112916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).