3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid

C23H27N3O5 — CID 6450690

IUPAC3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid
SMILESCC(C)NCCN1C(=O)c2ccccc2C1c1ccccc1N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23N3O.C4H4O4/c1-13(2)21-11-12-22-18(16-9-5-6-10-17(16)20)14-7-3-4-8-15(14)19(22)23;5-3(6)1-2-4(7)8/h3-10,13,18,21H,11-12,20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDYMPRWUUVNVANE-WLHGVMLRSA-N
MW425.49 g/mol
LogP2.52
Rot. Bonds7

About 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid

3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid (PubChem CID 6450690) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid
PubChem CID6450690
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid
SMILESCC(C)NCCN1C(=O)c2ccccc2C1c1ccccc1N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23N3O.C4H4O4/c1-13(2)21-11-12-22-18(16-9-5-6-10-17(16)20)14-7-3-4-8-15(14)19(22)23;5-3(6)1-2-4(7)8/h3-10,13,18,21H,11-12,20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDYMPRWUUVNVANE-WLHGVMLRSA-N
XLogP2.52
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
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-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
The IUPAC name of 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid (CID 6450690) is 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
The canonical SMILES for 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid is CC(C)NCCN1C(=O)c2ccccc2C1c1ccccc1N.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
The InChIKey is DYMPRWUUVNVANE-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23N3O.C4H4O4/c1-13(2)21-11-12-22-18(16-9-5-6-10-17(16)20)14-7-3-4-8-15(14)19(22)23;5-3(6)1-2-4(7)8/h3-10,13,18,21H,11-12,20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid?
3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid has a molecular weight of 425.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-2-[2-(propan-2-ylamino)ethyl]-3H-isoindol-1-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 6450690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).