2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

C28H23Cl2N5O3 — CID 19710624

IUPAC2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)c2n1
InChIInChI=1S/C28H23Cl2N5O3/c1-17-9-10-19-6-4-8-24(27(19)33-17)38-16-21-22(29)11-12-23(26(21)30)35(2)25(36)15-32-28(37)34-20-7-3-5-18(13-20)14-31/h3-13H,15-16H2,1-2H3,(H2,32,34,37)
InChIKeyLNBPSQGENNDFSK-UHFFFAOYSA-N
MW548.43 g/mol
LogP6.09
Rot. Bonds7

About 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (PubChem CID 19710624) has the molecular formula C28H23Cl2N5O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
PubChem CID19710624
Molecular FormulaC28H23Cl2N5O3
Molecular Weight548.43 g/mol
Exact Mass547.12
IUPAC Name2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)c2n1
InChIInChI=1S/C28H23Cl2N5O3/c1-17-9-10-19-6-4-8-24(27(19)33-17)38-16-21-22(29)11-12-23(26(21)30)35(2)25(36)15-32-28(37)34-20-7-3-5-18(13-20)14-31/h3-13H,15-16H2,1-2H3,(H2,32,34,37)
InChIKeyLNBPSQGENNDFSK-UHFFFAOYSA-N
XLogP6.09
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.43
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 22113194
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
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide
CID 22113388
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N,N-diethylbenzamide;hydrochloride
CID 22113279
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-3-ylcarbamoylamino)acetamide;dihydrochloride
CID 22112918
3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 22113365
2-[(4-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 22112943
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride
CID 22113274
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
3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate
CID 70032698

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (CID 19710624) is 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)c2n1.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The InChIKey is LNBPSQGENNDFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O3/c1-17-9-10-19-6-4-8-24(27(19)33-17)38-16-21-22(29)11-12-23(26(21)30)35(2)25(36)15-32-28(37)34-20-7-3-5-18(13-20)14-31/h3-13H,15-16H2,1-2H3,(H2,32,34,37).
What are the key properties of 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 548.43 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 19710624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).