1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate

C25H32N2O4 — CID 11091175

IUPAC1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCN(CC)CCN1C(=O)c2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2C1=O
InChIInChI=1S/C25H32N2O4/c1-3-26(4-2)7-8-27-22(28)20-6-5-19(12-21(20)23(27)29)24(30)31-25-13-16-9-17(14-25)11-18(10-16)15-25/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3
InChIKeyQHQMTDMCEFTFPF-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.75
Rot. Bonds7

About 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate

1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 11091175) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID11091175
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCCN(CC)CCN1C(=O)c2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2C1=O
InChIInChI=1S/C25H32N2O4/c1-3-26(4-2)7-8-27-22(28)20-6-5-19(12-21(20)23(27)29)24(30)31-25-13-16-9-17(14-25)11-18(10-16)15-25/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3
InChIKeyQHQMTDMCEFTFPF-UHFFFAOYSA-N
XLogP3.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-[2-[ethyl(methyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 62640206
[2-(1-adamantylamino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178885
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
1-adamantyl benzoate
CID 2753105
1,3-bis(4-ethylphenyl)adamantane;ethane;[4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;[4-[4-(4-ethylbenzoyl)oxyphenyl]phenyl] 4-ethylbenzoate;[4-[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-(4-ethylphenoxy)carbonylphenyl] 4-ethylbenzoate;methane
CID 161399586
N-[2-(diethylamino)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 78773962
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079192
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 11091175) is 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate is CCN(CC)CCN1C(=O)c2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2C1=O.
What is the InChIKey of 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QHQMTDMCEFTFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-26(4-2)7-8-27-22(28)20-6-5-19(12-21(20)23(27)29)24(30)31-25-13-16-9-17(14-25)11-18(10-16)15-25/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate?
1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 11091175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).