2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

C28H37ClN6O3 — CID 140561348

IUPAC2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1ccc(-c2nc(C)no2)cc1C.Cl
InChIInChI=1S/C28H36N6O3.ClH/c1-5-29-12-13-30-26(35)17-34(25-11-10-23(14-19(25)2)28-31-20(3)32-37-28)18-27(36)33(4)24-15-21-8-6-7-9-22(21)16-24;/h6-11,14,24,29H,5,12-13,15-18H2,1-4H3,(H,30,35);1H
InChIKeyNZJXZMYCADHHBD-UHFFFAOYSA-N
MW541.10 g/mol
LogP2.93
Rot. Bonds11

About 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561348) has the molecular formula C28H37ClN6O3 and a molecular weight of 541.10 g/mol. Its IUPAC name is 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
PubChem CID140561348
Molecular FormulaC28H37ClN6O3
Molecular Weight541.10 g/mol
Exact Mass540.26
IUPAC Name2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1ccc(-c2nc(C)no2)cc1C.Cl
InChIInChI=1S/C28H36N6O3.ClH/c1-5-29-12-13-30-26(35)17-34(25-11-10-23(14-19(25)2)28-31-20(3)32-37-28)18-27(36)33(4)24-15-21-8-6-7-9-22(21)16-24;/h6-11,14,24,29H,5,12-13,15-18H2,1-4H3,(H,30,35);1H
InChIKeyNZJXZMYCADHHBD-UHFFFAOYSA-N
XLogP2.93
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.10
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (CID 140561348) is 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1ccc(-c2nc(C)no2)cc1C.Cl.
What is the InChIKey of 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The InChIKey is NZJXZMYCADHHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3.ClH/c1-5-29-12-13-30-26(35)17-34(25-11-10-23(14-19(25)2)28-31-20(3)32-37-28)18-27(36)33(4)24-15-21-8-6-7-9-22(21)16-24;/h6-11,14,24,29H,5,12-13,15-18H2,1-4H3,(H,30,35);1H.
What are the key properties of 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride has a molecular weight of 541.10 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).