3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid

C27H35N3O5 — CID 6450692

IUPAC3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C(C)C)ccc1N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H31N3O.C4H4O4/c1-5-25(6-2)13-14-26-22(18-9-7-8-10-19(18)23(26)27)20-15-17(16(3)4)11-12-21(20)24;5-3(6)1-2-4(7)8/h7-12,15-16,22H,5-6,13-14,24H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQGFKCFUBNZPDRD-WLHGVMLRSA-N
MW481.59 g/mol
LogP3.99
Rot. Bonds9

About 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid

3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid (PubChem CID 6450692) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid
PubChem CID6450692
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C(C)C)ccc1N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H31N3O.C4H4O4/c1-5-25(6-2)13-14-26-22(18-9-7-8-10-19(18)23(26)27)20-15-17(16(3)4)11-12-21(20)24;5-3(6)1-2-4(7)8/h7-12,15-16,22H,5-6,13-14,24H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQGFKCFUBNZPDRD-WLHGVMLRSA-N
XLogP3.99
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
The IUPAC name of 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid (CID 6450692) is 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
The canonical SMILES for 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid is CCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C(C)C)ccc1N.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
The InChIKey is QGFKCFUBNZPDRD-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H31N3O.C4H4O4/c1-5-25(6-2)13-14-26-22(18-9-7-8-10-19(18)23(26)27)20-15-17(16(3)4)11-12-21(20)24;5-3(6)1-2-4(7)8/h7-12,15-16,22H,5-6,13-14,24H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid has a molecular weight of 481.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 6450692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).