4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione

C29H36N2O2 — CID 23802345

IUPAC4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCCN(CC)c1ccc(C2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H36N2O2/c1-7-30(8-2)22-11-9-21(10-12-22)24-16-27(33)31(23-14-19(3)13-20(4)15-23)25-17-29(5,6)18-26(32)28(24)25/h9-15,24H,7-8,16-18H2,1-6H3
InChIKeyVRWSKUVBCGZLEN-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.31
Rot. Bonds5

About 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione

4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 23802345) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID23802345
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCCN(CC)c1ccc(C2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H36N2O2/c1-7-30(8-2)22-11-9-21(10-12-22)24-16-27(33)31(23-14-19(3)13-20(4)15-23)25-17-29(5,6)18-26(32)28(24)25/h9-15,24H,7-8,16-18H2,1-6H3
InChIKeyVRWSKUVBCGZLEN-UHFFFAOYSA-N
XLogP6.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 23802345) is 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione is CCN(CC)c1ccc(C2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is VRWSKUVBCGZLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-7-30(8-2)22-11-9-21(10-12-22)24-16-27(33)31(23-14-19(3)13-20(4)15-23)25-17-29(5,6)18-26(32)28(24)25/h9-15,24H,7-8,16-18H2,1-6H3.
What are the key properties of 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?
4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 444.62 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 23802345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).