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

C29H35N5O2 — CID 58135327

IUPAC2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C29H35N5O2/c1-30-16-17-31-28(35)21-33(27-15-9-8-12-24(27)18-23-10-4-3-5-11-23)22-29(36)32(2)34-19-25-13-6-7-14-26(25)20-34/h3-15,30H,16-22H2,1-2H3,(H,31,35)
InChIKeyPYOGFTBWAVDROS-UHFFFAOYSA-N
MW485.63 g/mol
LogP2.81
Rot. Bonds11

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

2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide (PubChem CID 58135327) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide
PubChem CID58135327
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C29H35N5O2/c1-30-16-17-31-28(35)21-33(27-15-9-8-12-24(27)18-23-10-4-3-5-11-23)22-29(36)32(2)34-19-25-13-6-7-14-26(25)20-34/h3-15,30H,16-22H2,1-2H3,(H,31,35)
InChIKeyPYOGFTBWAVDROS-UHFFFAOYSA-N
XLogP2.81
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.81
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-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide?
The IUPAC name of 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide (CID 58135327) is 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide.
What is the SMILES notation for 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide?
The canonical SMILES for 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide is CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is PYOGFTBWAVDROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-30-16-17-31-28(35)21-33(27-15-9-8-12-24(27)18-23-10-4-3-5-11-23)22-29(36)32(2)34-19-25-13-6-7-14-26(25)20-34/h3-15,30H,16-22H2,1-2H3,(H,31,35).
What are the key properties of 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide?
2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 58135327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).