2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide

C29H38N4O2 — CID 58135443

IUPAC2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
SMILES[C-]#[N+]c1ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)C2Cc3ccc(C)cc3C2)c1
InChIInChI=1S/C29H38N4O2/c1-20(2)8-7-13-31-28(34)18-33(27-17-25(30-5)12-10-22(27)4)19-29(35)32(6)26-15-23-11-9-21(3)14-24(23)16-26/h9-12,14,17,20,26H,7-8,13,15-16,18-19H2,1-4,6H3,(H,31,34)
InChIKeyARMAMIOTSLDIMW-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.84
Rot. Bonds10

About 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide

2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide (PubChem CID 58135443) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
PubChem CID58135443
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
SMILES[C-]#[N+]c1ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)C2Cc3ccc(C)cc3C2)c1
InChIInChI=1S/C29H38N4O2/c1-20(2)8-7-13-31-28(34)18-33(27-17-25(30-5)12-10-22(27)4)19-29(35)32(6)26-15-23-11-9-21(3)14-24(23)16-26/h9-12,14,17,20,26H,7-8,13,15-16,18-19H2,1-4,6H3,(H,31,34)
InChIKeyARMAMIOTSLDIMW-UHFFFAOYSA-N
XLogP4.84
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide (CID 58135443) is 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide is [C-]#[N+]c1ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)C2Cc3ccc(C)cc3C2)c1.
What is the InChIKey of 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
The InChIKey is ARMAMIOTSLDIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-20(2)8-7-13-31-28(34)18-33(27-17-25(30-5)12-10-22(27)4)19-29(35)32(6)26-15-23-11-9-21(3)14-24(23)16-26/h9-12,14,17,20,26H,7-8,13,15-16,18-19H2,1-4,6H3,(H,31,34).
What are the key properties of 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide has a molecular weight of 474.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isocyano-2-methyl-N-[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).