2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane

C27H38N4O4 — CID 159548853

IUPAC2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)OCO2
InChIInChI=1S/C26H34N4O4.CH4/c1-4-5-8-11-27-25(31)16-29(22-13-24-23(12-19(22)2)33-18-34-24)17-26(32)28(3)30-14-20-9-6-7-10-21(20)15-30;/h6-7,9-10,12-13H,4-5,8,11,14-18H2,1-3H3,(H,27,31);1H4
InChIKeyMFDFZGOOYGBGDD-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.86
Rot. Bonds10

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane (PubChem CID 159548853) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane.

Molecular Properties

Compound Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane
PubChem CID159548853
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)OCO2
InChIInChI=1S/C26H34N4O4.CH4/c1-4-5-8-11-27-25(31)16-29(22-13-24-23(12-19(22)2)33-18-34-24)17-26(32)28(3)30-14-20-9-6-7-10-21(20)15-30;/h6-7,9-10,12-13H,4-5,8,11,14-18H2,1-3H3,(H,27,31);1H4
InChIKeyMFDFZGOOYGBGDD-UHFFFAOYSA-N
XLogP3.86
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane?
The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane (CID 159548853) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane.
What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane?
The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane is C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)OCO2.
What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane?
The InChIKey is MFDFZGOOYGBGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4.CH4/c1-4-5-8-11-27-25(31)16-29(22-13-24-23(12-19(22)2)33-18-34-24)17-26(32)28(3)30-14-20-9-6-7-10-21(20)15-30;/h6-7,9-10,12-13H,4-5,8,11,14-18H2,1-3H3,(H,27,31);1H4.
What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane?
2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane has a molecular weight of 482.63 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(6-methyl-1,3-benzodioxol-5-yl)amino]-N-pentylacetamide;methane is sourced from PubChem (CID 159548853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).