2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione

C33H36N4O3 — CID 59518827

IUPAC2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione
SMILESCC(C)(C)[C@@H](NCC(O)CCN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C33H36N4O3/c1-33(2,3)29(34-20-25(38)18-19-37-31(39)26-16-10-11-17-27(26)32(37)40)30-35-28(24-14-8-5-9-15-24)22-36(30)21-23-12-6-4-7-13-23/h4-17,22,25,29,34,38H,18-21H2,1-3H3/t25?,29-/m0/s1
InChIKeyADEVNQYVNHFAQB-QFCCLOIZSA-N
MW536.68 g/mol
LogP5.32
Rot. Bonds10

About 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione

2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione (PubChem CID 59518827) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione
PubChem CID59518827
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione
SMILESCC(C)(C)[C@@H](NCC(O)CCN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C33H36N4O3/c1-33(2,3)29(34-20-25(38)18-19-37-31(39)26-16-10-11-17-27(26)32(37)40)30-35-28(24-14-8-5-9-15-24)22-36(30)21-23-12-6-4-7-13-23/h4-17,22,25,29,34,38H,18-21H2,1-3H3/t25?,29-/m0/s1
InChIKeyADEVNQYVNHFAQB-QFCCLOIZSA-N
XLogP5.32
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione (CID 59518827) is 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione is CC(C)(C)[C@@H](NCC(O)CCN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cn1Cc1ccccc1.
What is the InChIKey of 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione?
The InChIKey is ADEVNQYVNHFAQB-QFCCLOIZSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-33(2,3)29(34-20-25(38)18-19-37-31(39)26-16-10-11-17-27(26)32(37)40)30-35-28(24-14-8-5-9-15-24)22-36(30)21-23-12-6-4-7-13-23/h4-17,22,25,29,34,38H,18-21H2,1-3H3/t25?,29-/m0/s1.
What are the key properties of 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione?
2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 536.68 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 59518827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).