N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride

C32H32Cl3N5O5 — CID 22113274

IUPACN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3Cl)c2n1.Cl
InChIInChI=1S/C32H31Cl2N5O5.ClH/c1-20-9-10-21-5-4-8-27(30(21)36-20)44-19-24-25(33)11-12-26(29(24)34)38(2)28(40)18-35-32(42)37-23-7-3-6-22(17-23)31(41)39-13-15-43-16-14-39;/h3-12,17H,13-16,18-19H2,1-2H3,(H2,35,37,42);1H
InChIKeyQPBBBPLQEHWVTE-UHFFFAOYSA-N
MW673.00 g/mol
LogP6.11
Rot. Bonds8

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride (PubChem CID 22113274) has the molecular formula C32H32Cl3N5O5 and a molecular weight of 673.00 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride
PubChem CID22113274
Molecular FormulaC32H32Cl3N5O5
Molecular Weight673.00 g/mol
Exact Mass671.15
IUPAC NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3Cl)c2n1.Cl
InChIInChI=1S/C32H31Cl2N5O5.ClH/c1-20-9-10-21-5-4-8-27(30(21)36-20)44-19-24-25(33)11-12-26(29(24)34)38(2)28(40)18-35-32(42)37-23-7-3-6-22(17-23)31(41)39-13-15-43-16-14-39;/h3-12,17H,13-16,18-19H2,1-2H3,(H2,35,37,42);1H
InChIKeyQPBBBPLQEHWVTE-UHFFFAOYSA-N
XLogP6.11
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide
CID 22113388
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride
CID 22113402
5-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]pyridine-3-carboxylic acid
CID 19603319
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
2-[(3-cyanophenyl)carbamoylamino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 19710624
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
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-(pyridin-2-ylcarbamoylamino)acetamide
CID 22113049
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride
CID 70180688
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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride?
The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride (CID 22113274) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride.
What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride?
The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3Cl)c2n1.Cl.
What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride?
The InChIKey is QPBBBPLQEHWVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O5.ClH/c1-20-9-10-21-5-4-8-27(30(21)36-20)44-19-24-25(33)11-12-26(29(24)34)38(2)28(40)18-35-32(42)37-23-7-3-6-22(17-23)31(41)39-13-15-43-16-14-39;/h3-12,17H,13-16,18-19H2,1-2H3,(H2,35,37,42);1H.
What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride?
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride has a molecular weight of 673.00 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(morpholine-4-carbonyl)phenyl]carbamoylamino]acetamide;hydrochloride is sourced from PubChem (CID 22113274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).