2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione

C24H29N3O3 — CID 24873454

IUPAC2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1NC1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H29N3O3/c1-30-22-11-5-4-10-21(22)25-18-12-16-26(17-13-18)14-6-7-15-27-23(28)19-8-2-3-9-20(19)24(27)29/h2-5,8-11,18,25H,6-7,12-17H2,1H3
InChIKeyLKZRXKGEHQPMRS-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.65
Rot. Bonds8

About 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 24873454) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID24873454
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1NC1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H29N3O3/c1-30-22-11-5-4-10-21(22)25-18-12-16-26(17-13-18)14-6-7-15-27-23(28)19-8-2-3-9-20(19)24(27)29/h2-5,8-11,18,25H,6-7,12-17H2,1H3
InChIKeyLKZRXKGEHQPMRS-UHFFFAOYSA-N
XLogP3.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione (CID 24873454) is 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione is COc1ccccc1NC1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is LKZRXKGEHQPMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-22-11-5-4-10-21(22)25-18-12-16-26(17-13-18)14-6-7-15-27-23(28)19-8-2-3-9-20(19)24(27)29/h2-5,8-11,18,25H,6-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyanilino)piperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 24873454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).