2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide

C28H33N5O2 — CID 58135068

IUPAC2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H33N5O2/c1-29-16-17-30-27(34)20-32(26-15-9-8-14-25(26)22-10-4-3-5-11-22)21-28(35)31(2)33-18-23-12-6-7-13-24(23)19-33/h3-15,29H,16-21H2,1-2H3,(H,30,34)
InChIKeyALXARCQLPVSAMD-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.88
Rot. Bonds10

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide (PubChem CID 58135068) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide
PubChem CID58135068
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H33N5O2/c1-29-16-17-30-27(34)20-32(26-15-9-8-14-25(26)22-10-4-3-5-11-22)21-28(35)31(2)33-18-23-12-6-7-13-24(23)19-33/h3-15,29H,16-21H2,1-2H3,(H,30,34)
InChIKeyALXARCQLPVSAMD-UHFFFAOYSA-N
XLogP2.88
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide?
The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide (CID 58135068) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide.
What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide?
The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide is CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is ALXARCQLPVSAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-29-16-17-30-27(34)20-32(26-15-9-8-14-25(26)22-10-4-3-5-11-22)21-28(35)31(2)33-18-23-12-6-7-13-24(23)19-33/h3-15,29H,16-21H2,1-2H3,(H,30,34).
What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide?
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-phenylanilino)-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylanilino)-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 58135068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).