2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide

C25H34N4O2 — CID 58135278

IUPAC2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
SMILESCC(C)CCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1
InChIInChI=1S/C25H34N4O2/c1-20(2)10-9-15-26-24(30)18-28(23-13-5-4-6-14-23)19-25(31)27(3)29-16-21-11-7-8-12-22(21)17-29/h4-8,11-14,20H,9-10,15-19H2,1-3H3,(H,26,30)
InChIKeyHWMHHJXFJQXAOS-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.43
Rot. Bonds10

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide (PubChem CID 58135278) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
PubChem CID58135278
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide
SMILESCC(C)CCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1
InChIInChI=1S/C25H34N4O2/c1-20(2)10-9-15-26-24(30)18-28(23-13-5-4-6-14-23)19-25(31)27(3)29-16-21-11-7-8-12-22(21)17-29/h4-8,11-14,20H,9-10,15-19H2,1-3H3,(H,26,30)
InChIKeyHWMHHJXFJQXAOS-UHFFFAOYSA-N
XLogP3.43
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide (CID 58135278) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide is CC(C)CCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1.
What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
The InChIKey is HWMHHJXFJQXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-20(2)10-9-15-26-24(30)18-28(23-13-5-4-6-14-23)19-25(31)27(3)29-16-21-11-7-8-12-22(21)17-29/h4-8,11-14,20H,9-10,15-19H2,1-3H3,(H,26,30).
What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide?
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-(4-methylpentyl)acetamide has a molecular weight of 422.57 g/mol, XLogP of 3.43, 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]anilino)-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).