2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane

C29H41N5O2 — CID 162022660

IUPAC2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane
SMILESC.[C-]#[N+]c1ccc(CC)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1
InChIInChI=1S/C28H37N5O2.CH4/c1-6-22-13-14-25(29-4)16-26(22)32(19-27(34)30-15-9-10-21(2)3)20-28(35)31(5)33-17-23-11-7-8-12-24(23)18-33;/h7-8,11-14,16,21H,6,9-10,15,17-20H2,1-3,5H3,(H,30,34);1H4
InChIKeyYUYJNXOMTFGHPZ-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.18
Rot. Bonds11

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane (PubChem CID 162022660) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane.

Molecular Properties

Compound Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane
PubChem CID162022660
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane
SMILESC.[C-]#[N+]c1ccc(CC)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1
InChIInChI=1S/C28H37N5O2.CH4/c1-6-22-13-14-25(29-4)16-26(22)32(19-27(34)30-15-9-10-21(2)3)20-28(35)31(5)33-17-23-11-7-8-12-24(23)18-33;/h7-8,11-14,16,21H,6,9-10,15,17-20H2,1-3,5H3,(H,30,34);1H4
InChIKeyYUYJNXOMTFGHPZ-UHFFFAOYSA-N
XLogP5.18
TPSA60.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane?
The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane (CID 162022660) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane.
What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane?
The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane is C.[C-]#[N+]c1ccc(CC)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1.
What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane?
The InChIKey is YUYJNXOMTFGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2.CH4/c1-6-22-13-14-25(29-4)16-26(22)32(19-27(34)30-15-9-10-21(2)3)20-28(35)31(5)33-17-23-11-7-8-12-24(23)18-33;/h7-8,11-14,16,21H,6,9-10,15,17-20H2,1-3,5H3,(H,30,34);1H4.
What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane?
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane has a molecular weight of 491.68 g/mol, XLogP of 5.18, 11 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]-2-ethyl-5-isocyanoanilino)-N-(4-methylpentyl)acetamide;methane is sourced from PubChem (CID 162022660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).