N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride

C25H28Cl3N3O4 — CID 22113304

IUPACN-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride
SMILESCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3c(OC)cc(C)nc23)c1Cl.Cl
InChIInChI=1S/C25H27Cl2N3O4.ClH/c1-5-7-22(31)28-13-23(32)30(3)19-11-10-18(26)17(24(19)27)14-34-20-9-6-8-16-21(33-4)12-15(2)29-25(16)20;/h6,8-12H,5,7,13-14H2,1-4H3,(H,28,31);1H
InChIKeyCNBPALKZQVXWPH-UHFFFAOYSA-N
MW540.88 g/mol
LogP5.74
Rot. Bonds9

About N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride

N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride (PubChem CID 22113304) has the molecular formula C25H28Cl3N3O4 and a molecular weight of 540.88 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride
PubChem CID22113304
Molecular FormulaC25H28Cl3N3O4
Molecular Weight540.88 g/mol
Exact Mass539.11
IUPAC NameN-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride
SMILESCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3c(OC)cc(C)nc23)c1Cl.Cl
InChIInChI=1S/C25H27Cl2N3O4.ClH/c1-5-7-22(31)28-13-23(32)30(3)19-11-10-18(26)17(24(19)27)14-34-20-9-6-8-16-21(33-4)12-15(2)29-25(16)20;/h6,8-12H,5,7,13-14H2,1-4H3,(H,28,31);1H
InChIKeyCNBPALKZQVXWPH-UHFFFAOYSA-N
XLogP5.74
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
CID 22113289
3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide
CID 70180693
N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide
CID 22113284
5-[3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-[(1-methylimidazol-4-yl)methoxy]quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxopropyl]-N-methylpyridine-2-carboxamide
CID 66760409
2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 18704953
4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 19603486
4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride
CID 45264938
N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
CID 18704944
4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 67609852
4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
CID 45261089
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
CID 11490605
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride
CID 22113402

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride?
The IUPAC name of N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride (CID 22113304) is N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride.
What is the SMILES notation for N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride?
The canonical SMILES for N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride is CCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3c(OC)cc(C)nc23)c1Cl.Cl.
What is the InChIKey of N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride?
The InChIKey is CNBPALKZQVXWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4.ClH/c1-5-7-22(31)28-13-23(32)30(3)19-11-10-18(26)17(24(19)27)14-34-20-9-6-8-16-21(33-4)12-15(2)29-25(16)20;/h6,8-12H,5,7,13-14H2,1-4H3,(H,28,31);1H.
What are the key properties of N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride?
N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride has a molecular weight of 540.88 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]butanamide;hydrochloride is sourced from PubChem (CID 22113304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).