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

C27H35N7O3 — CID 66881531

IUPACN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1cc(-c2nc(C)no2)ccc1C
InChIInChI=1S/C27H35N7O3/c1-5-28-12-13-33(18-26(36)32(4)34-16-22-8-6-7-9-23(22)17-34)25(35)15-29-24-14-21(11-10-19(24)2)27-30-20(3)31-37-27/h6-11,14,28-29H,5,12-13,15-18H2,1-4H3
InChIKeyVBZSEKAVMZDEAC-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.59
Rot. Bonds11

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

N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide (PubChem CID 66881531) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide
PubChem CID66881531
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC NameN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1cc(-c2nc(C)no2)ccc1C
InChIInChI=1S/C27H35N7O3/c1-5-28-12-13-33(18-26(36)32(4)34-16-22-8-6-7-9-23(22)17-34)25(35)15-29-24-14-21(11-10-19(24)2)27-30-20(3)31-37-27/h6-11,14,28-29H,5,12-13,15-18H2,1-4H3
InChIKeyVBZSEKAVMZDEAC-UHFFFAOYSA-N
XLogP2.59
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.59
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-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide?
The IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide (CID 66881531) is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide.
What is the SMILES notation for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide?
The canonical SMILES for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide is CCNCCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1cc(-c2nc(C)no2)ccc1C.
What is the InChIKey of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide?
The InChIKey is VBZSEKAVMZDEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-5-28-12-13-33(18-26(36)32(4)34-16-22-8-6-7-9-23(22)17-34)25(35)15-29-24-14-21(11-10-19(24)2)27-30-20(3)31-37-27/h6-11,14,28-29H,5,12-13,15-18H2,1-4H3.
What are the key properties of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide?
N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide has a molecular weight of 505.62 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]acetamide is sourced from PubChem (CID 66881531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).