2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride

C27H40Cl2N6O3 — CID 66881722

About 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride

2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride (PubChem CID 66881722) has the molecular formula C27H40Cl2N6O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
• PubChem CID: 66881722
• Molecular Formula: C27H40Cl2N6O3
• Molecular Weight: 567.56 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
• SMILES: CC(=O)Nc1ccc(C)c(N(CCNC(C)C)C(=O)CNCC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl
• InChI: InChI=1S/C27H38N6O3.2ClH/c1-19(2)29-12-13-33(25-14-24(30-21(4)34)11-10-20(25)3)27(36)16-28-15-26(35)31(5)32-17-22-8-6-7-9-23(22)18-32;;/h6-11,14,19,28-29H,12-13,15-18H2,1-5H3,(H,30,34);2*1H
• InChIKey: ISWISYWXEAFLJC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 97.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?

The IUPAC name of 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride (CID 66881722) is 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride.

What is the SMILES notation for 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?

The canonical SMILES for 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride is CC(=O)Nc1ccc(C)c(N(CCNC(C)C)C(=O)CNCC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl.

What is the InChIKey of 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?

The InChIKey is ISWISYWXEAFLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3.2ClH/c1-19(2)29-12-13-33(25-14-24(30-21(4)34)11-10-20(25)3)27(36)16-28-15-26(35)31(5)32-17-22-8-6-7-9-23(22)18-32;;/h6-11,14,19,28-29H,12-13,15-18H2,1-5H3,(H,30,34);2*1H.

What are the key properties of 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?

2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride has a molecular weight of 567.56 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-acetamido-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 66881722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).