2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide

C26H35N5O3 — CID 66880233

IUPAC2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C(C)=O)ccc1C
InChIInChI=1S/C26H35N5O3/c1-5-27-12-13-31(24-14-21(20(3)32)11-10-19(24)2)26(34)16-28-15-25(33)29(4)30-17-22-8-6-7-9-23(22)18-30/h6-11,14,27-28H,5,12-13,15-18H2,1-4H3
InChIKeyRKROEDXGQHEESL-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.12
Rot. Bonds11

About 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide

2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide (PubChem CID 66880233) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
PubChem CID66880233
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C(C)=O)ccc1C
InChIInChI=1S/C26H35N5O3/c1-5-27-12-13-31(24-14-21(20(3)32)11-10-19(24)2)26(34)16-28-15-25(33)29(4)30-17-22-8-6-7-9-23(22)18-30/h6-11,14,27-28H,5,12-13,15-18H2,1-4H3
InChIKeyRKROEDXGQHEESL-UHFFFAOYSA-N
XLogP2.12
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide (CID 66880233) is 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide is CCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C(C)=O)ccc1C.
What is the InChIKey of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is RKROEDXGQHEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-5-27-12-13-31(24-14-21(20(3)32)11-10-19(24)2)26(34)16-28-15-25(33)29(4)30-17-22-8-6-7-9-23(22)18-30/h6-11,14,27-28H,5,12-13,15-18H2,1-4H3.
What are the key properties of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?
2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 465.60 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 66880233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).