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

C32H34Cl3N5O4 — CID 22113279

IUPAC3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.Cl
InChIInChI=1S/C32H33Cl2N5O4.ClH/c1-5-39(6-2)31(41)22-10-7-11-23(17-22)37-32(42)35-18-28(40)38(4)26-16-15-25(33)24(29(26)34)19-43-27-12-8-9-21-14-13-20(3)36-30(21)27;/h7-17H,5-6,18-19H2,1-4H3,(H2,35,37,42);1H
InChIKeyVTAFKNZHMHYUFZ-UHFFFAOYSA-N
MW659.01 g/mol
LogP7.12
Rot. Bonds10

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

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride (PubChem CID 22113279) has the molecular formula C32H34Cl3N5O4 and a molecular weight of 659.01 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride
PubChem CID22113279
Molecular FormulaC32H34Cl3N5O4
Molecular Weight659.01 g/mol
Exact Mass657.17
IUPAC Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.Cl
InChIInChI=1S/C32H33Cl2N5O4.ClH/c1-5-39(6-2)31(41)22-10-7-11-23(17-22)37-32(42)35-18-28(40)38(4)26-16-15-25(33)24(29(26)34)19-43-27-12-8-9-21-14-13-20(3)36-30(21)27;/h7-17H,5-6,18-19H2,1-4H3,(H2,35,37,42);1H
InChIKeyVTAFKNZHMHYUFZ-UHFFFAOYSA-N
XLogP7.12
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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,N-diethylbenzamide;hydrochloride?
The IUPAC name of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride (CID 22113279) is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;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,N-diethylbenzamide;hydrochloride?
The canonical SMILES for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride is CCN(CC)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,N-diethylbenzamide;hydrochloride?
The InChIKey is VTAFKNZHMHYUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O4.ClH/c1-5-39(6-2)31(41)22-10-7-11-23(17-22)37-32(42)35-18-28(40)38(4)26-16-15-25(33)24(29(26)34)19-43-27-12-8-9-21-14-13-20(3)36-30(21)27;/h7-17H,5-6,18-19H2,1-4H3,(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,N-diethylbenzamide;hydrochloride?
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride has a molecular weight of 659.01 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 22113279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).