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

C32H34Cl3N5O5 — CID 22112915

IUPAC3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide;hydrochloride
SMILESCOCCN(C)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.Cl
InChIInChI=1S/C32H33Cl2N5O5.ClH/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);1H
InChIKeyOSDHOVJXVSXJTC-UHFFFAOYSA-N
MW675.01 g/mol
LogP6.35
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;hydrochloride

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide;hydrochloride (PubChem CID 22112915) has the molecular formula C32H34Cl3N5O5 and a molecular weight of 675.01 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;hydrochloride.

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;hydrochloride
PubChem CID22112915
Molecular FormulaC32H34Cl3N5O5
Molecular Weight675.01 g/mol
Exact Mass673.16
IUPAC Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide;hydrochloride
SMILESCOCCN(C)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.Cl
InChIInChI=1S/C32H33Cl2N5O5.ClH/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);1H
InChIKeyOSDHOVJXVSXJTC-UHFFFAOYSA-N
XLogP6.35
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;hydrochloride?
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;hydrochloride (CID 22112915) is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is COCCN(C)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.Cl.
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;hydrochloride?
The InChIKey is OSDHOVJXVSXJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O5.ClH/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);1H.
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;hydrochloride?
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)-N-methylbenzamide;hydrochloride has a molecular weight of 675.01 g/mol, XLogP of 6.35, 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;hydrochloride is sourced from PubChem (CID 22112915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).