2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid

C21H19Cl2N3O4 — CID 19603415

IUPAC2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)NCC(=O)O)c3Cl)c2n1
InChIInChI=1S/C21H19Cl2N3O4/c1-12-6-7-13-4-3-5-17(20(13)25-12)30-11-14-15(22)8-9-16(19(14)23)26(2)21(29)24-10-18(27)28/h3-9H,10-11H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyGPRWPUJJVQMKAP-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.66
Rot. Bonds6

About 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid

2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid (PubChem CID 19603415) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid
PubChem CID19603415
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)NCC(=O)O)c3Cl)c2n1
InChIInChI=1S/C21H19Cl2N3O4/c1-12-6-7-13-4-3-5-17(20(13)25-12)30-11-14-15(22)8-9-16(19(14)23)26(2)21(29)24-10-18(27)28/h3-9H,10-11H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyGPRWPUJJVQMKAP-UHFFFAOYSA-N
XLogP4.66
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 19603254
3-amino-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylpropanamide
CID 19603427
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride
CID 70180688
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-2-ylcarbamoylamino)acetamide
CID 22113049
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylcarbamoylamino)acetamide;dihydrochloride
CID 22112918
2-[(4-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 22112943
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
CID 22112935
2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 22113194
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
CID 70180718
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride
CID 22113402
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide
CID 22113120
5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid
CID 19603319

Frequently Asked Questions

What is the IUPAC name of 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid (CID 19603415) is 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)NCC(=O)O)c3Cl)c2n1.
What is the InChIKey of 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid?
The InChIKey is GPRWPUJJVQMKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-12-6-7-13-4-3-5-17(20(13)25-12)30-11-14-15(22)8-9-16(19(14)23)26(2)21(29)24-10-18(27)28/h3-9H,10-11H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid?
2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid has a molecular weight of 448.31 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 19603415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).