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

C32H33Cl2N5O4 — CID 67596340

IUPAC3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cc4ccccc4nc3C)c2Cl)c1
InChIInChI=1S/C32H33Cl2N5O4/c1-5-39(6-2)31(41)22-11-9-12-23(16-22)37-32(42)35-18-29(40)38(4)27-15-14-25(33)24(30(27)34)19-43-28-17-21-10-7-8-13-26(21)36-20(28)3/h7-17H,5-6,18-19H2,1-4H3,(H2,35,37,42)
InChIKeyBBEUJTPOCZFGBS-UHFFFAOYSA-N
MW622.55 g/mol
LogP6.70
Rot. Bonds10

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

3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide (PubChem CID 67596340) has the molecular formula C32H33Cl2N5O4 and a molecular weight of 622.55 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide
PubChem CID67596340
Molecular FormulaC32H33Cl2N5O4
Molecular Weight622.55 g/mol
Exact Mass621.19
IUPAC Name3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cc4ccccc4nc3C)c2Cl)c1
InChIInChI=1S/C32H33Cl2N5O4/c1-5-39(6-2)31(41)22-11-9-12-23(16-22)37-32(42)35-18-29(40)38(4)27-15-14-25(33)24(30(27)34)19-43-28-17-21-10-7-8-13-26(21)36-20(28)3/h7-17H,5-6,18-19H2,1-4H3,(H2,35,37,42)
InChIKeyBBEUJTPOCZFGBS-UHFFFAOYSA-N
XLogP6.70
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.55
LogP ≤ 56.70
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-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide (CID 67596340) is 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cc4ccccc4nc3C)c2Cl)c1.
What is the InChIKey of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide?
The InChIKey is BBEUJTPOCZFGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O4/c1-5-39(6-2)31(41)22-11-9-12-23(16-22)37-32(42)35-18-29(40)38(4)27-15-14-25(33)24(30(27)34)19-43-28-17-21-10-7-8-13-26(21)36-20(28)3/h7-17H,5-6,18-19H2,1-4H3,(H2,35,37,42).
What are the key properties of 3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide?
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide has a molecular weight of 622.55 g/mol, XLogP of 6.70, 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-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide is sourced from PubChem (CID 67596340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).