2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide

C22H27Cl2N5O2 — CID 66882233

IUPAC2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H27Cl2N5O2/c1-25-9-10-29(20-11-18(23)7-8-19(20)24)22(31)13-26-12-21(30)27(2)28-14-16-5-3-4-6-17(16)15-28/h3-8,11,25-26H,9-10,12-15H2,1-2H3
InChIKeyPWBRNJUDJKSPCE-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.52
Rot. Bonds9

About 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide

2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide (PubChem CID 66882233) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
PubChem CID66882233
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H27Cl2N5O2/c1-25-9-10-29(20-11-18(23)7-8-19(20)24)22(31)13-26-12-21(30)27(2)28-14-16-5-3-4-6-17(16)15-28/h3-8,11,25-26H,9-10,12-15H2,1-2H3
InChIKeyPWBRNJUDJKSPCE-UHFFFAOYSA-N
XLogP2.52
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2,5-dichloro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
CID 66881641
2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
CID 66880233
2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
CID 66882140
tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate
CID 66879993
2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
CID 66881687
tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate
CID 66881884
tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate
CID 66881699
2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
CID 66882692
tert-butyl N-[2-(5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-fluoroanilino)ethyl]-N-ethylcarbamate
CID 66881647
2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
CID 66880310
2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
CID 140561304
N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132672286

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide (CID 66882233) is 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide is CNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is PWBRNJUDJKSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-25-9-10-29(20-11-18(23)7-8-19(20)24)22(31)13-26-12-21(30)27(2)28-14-16-5-3-4-6-17(16)15-28/h3-8,11,25-26H,9-10,12-15H2,1-2H3.
What are the key properties of 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 464.40 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,5-dichloro-N-[2-(methylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 66882233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).