2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide

C26H33N5O2 — CID 58135326

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide (PubChem CID 58135326) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide
• PubChem CID: 58135326
• Molecular Formula: C26H33N5O2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.26
• IUPAC Name: 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide
• SMILES: [C-]#[N+]c1ccc(N(CC(=O)NCCCCC)CC(=O)N(C)N2Cc3ccccc3C2)c(C)c1
• InChI: InChI=1S/C26H33N5O2/c1-5-6-9-14-28-25(32)18-30(24-13-12-23(27-3)15-20(24)2)19-26(33)29(4)31-16-21-10-7-8-11-22(21)17-31/h7-8,10-13,15H,5-6,9,14,16-19H2,1-2,4H3,(H,28,32)
• InChIKey: QBGLEGZZSTUGRT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 60.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide?

The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide (CID 58135326) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide.

What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide?

The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide is [C-]#[N+]c1ccc(N(CC(=O)NCCCCC)CC(=O)N(C)N2Cc3ccccc3C2)c(C)c1.

What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide?

The InChIKey is QBGLEGZZSTUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-5-6-9-14-28-25(32)18-30(24-13-12-23(27-3)15-20(24)2)19-26(33)29(4)31-16-21-10-7-8-11-22(21)17-31/h7-8,10-13,15H,5-6,9,14,16-19H2,1-2,4H3,(H,28,32).

What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide?

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide has a molecular weight of 447.58 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-isocyano-2-methylanilino)-N-pentylacetamide is sourced from PubChem (CID 58135326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).