N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride

C28H39Cl2N7O3 — CID 66881907

IUPACN-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccc(C)cc2C1)C(=O)CNc1ccc(-c2noc(C)n2)cc1C.Cl.Cl
InChIInChI=1S/C28H37N7O3.2ClH/c1-6-29-11-12-34(18-27(37)33(5)35-16-23-8-7-19(2)13-24(23)17-35)26(36)15-30-25-10-9-22(14-20(25)3)28-31-21(4)38-32-28;;/h7-10,13-14,29-30H,6,11-12,15-18H2,1-5H3;2*1H
InChIKeyHGUHZQNETHPTPX-UHFFFAOYSA-N
MW592.57 g/mol
LogP3.74
Rot. Bonds11

About N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride

N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride (PubChem CID 66881907) has the molecular formula C28H39Cl2N7O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride
PubChem CID66881907
Molecular FormulaC28H39Cl2N7O3
Molecular Weight592.57 g/mol
Exact Mass591.25
IUPAC NameN-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccc(C)cc2C1)C(=O)CNc1ccc(-c2noc(C)n2)cc1C.Cl.Cl
InChIInChI=1S/C28H37N7O3.2ClH/c1-6-29-11-12-34(18-27(37)33(5)35-16-23-8-7-19(2)13-24(23)17-35)26(36)15-30-25-10-9-22(14-20(25)3)28-31-21(4)38-32-28;;/h7-10,13-14,29-30H,6,11-12,15-18H2,1-5H3;2*1H
InChIKeyHGUHZQNETHPTPX-UHFFFAOYSA-N
XLogP3.74
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride (CID 66881907) is N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride is CCNCCN(CC(=O)N(C)N1Cc2ccc(C)cc2C1)C(=O)CNc1ccc(-c2noc(C)n2)cc1C.Cl.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride?
The InChIKey is HGUHZQNETHPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3.2ClH/c1-6-29-11-12-34(18-27(37)33(5)35-16-23-8-7-19(2)13-24(23)17-35)26(36)15-30-25-10-9-22(14-20(25)3)28-31-21(4)38-32-28;;/h7-10,13-14,29-30H,6,11-12,15-18H2,1-5H3;2*1H.
What are the key properties of N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride?
N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride has a molecular weight of 592.57 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-N-[2-[methyl-(5-methyl-1,3-dihydroisoindol-2-yl)amino]-2-oxoethyl]-2-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetamide;dihydrochloride is sourced from PubChem (CID 66881907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).