2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane

C27H39ClN4O2 — CID 161423625

About 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane

2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane (PubChem CID 161423625) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane.

Molecular Properties

• Compound Name: 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane
• PubChem CID: 161423625
• Molecular Formula: C27H39ClN4O2
• Molecular Weight: 487.09 g/mol
• Exact Mass: 486.28
• IUPAC Name: 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane
• SMILES: C.Cc1c(Cl)cccc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1
• InChI: InChI=1S/C26H35ClN4O2.CH4/c1-19(2)9-8-14-28-25(32)17-30(24-13-7-12-23(27)20(24)3)18-26(33)29(4)31-15-21-10-5-6-11-22(21)16-31;/h5-7,10-13,19H,8-9,14-18H2,1-4H3,(H,28,32);1H4
• InChIKey: VXBHQWSLPYRLQQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

The IUPAC name of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane (CID 161423625) is 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane.

What is the SMILES notation for 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

The canonical SMILES for 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane is C.Cc1c(Cl)cccc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.

What is the InChIKey of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

The InChIKey is VXBHQWSLPYRLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2.CH4/c1-19(2)9-8-14-28-25(32)17-30(24-13-7-12-23(27)20(24)3)18-26(33)29(4)31-15-21-10-5-6-11-22(21)16-31;/h5-7,10-13,19H,8-9,14-18H2,1-4H3,(H,28,32);1H4.

What are the key properties of 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane has a molecular weight of 487.09 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane is sourced from PubChem (CID 161423625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).