2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide

C25H31ClN6O2 — CID 70961118

About 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide

2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 70961118) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide
• PubChem CID: 70961118
• Molecular Formula: C25H31ClN6O2
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.22
• IUPAC Name: 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide
• SMILES: CC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Cl
• InChI: InChI=1S/C25H31ClN6O2/c1-18(2)28-10-11-29-24(33)16-31(23-12-19(13-27)8-9-22(23)26)17-25(34)30(3)32-14-20-6-4-5-7-21(20)15-32/h4-9,12,18,28H,10-11,14-17H2,1-3H3,(H,29,33)
• InChIKey: SUKVPERZCFFEKP-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 91.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?

The IUPAC name of 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 70961118) is 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide.

What is the SMILES notation for 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?

The canonical SMILES for 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide is CC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Cl.

What is the InChIKey of 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?

The InChIKey is SUKVPERZCFFEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-18(2)28-10-11-29-24(33)16-31(23-12-19(13-27)8-9-22(23)26)17-25(34)30(3)32-14-20-6-4-5-7-21(20)15-32/h4-9,12,18,28H,10-11,14-17H2,1-3H3,(H,29,33).

What are the key properties of 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide?

2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 483.02 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 70961118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).