(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one

C25H30N4O — CID 118726558

IUPAC(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one
SMILESCN(C)c1ccc(/C=C2\CCCC3=C2NC(=O)NC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H30N4O/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(26-25(30)27-24(19)22)18-10-14-21(15-11-18)29(3)4/h8-16,23H,5-7H2,1-4H3,(H2,26,27,30)/b19-16+
InChIKeyFAZVOKXWBQUNRN-KNTRCKAVSA-N
MW402.54 g/mol
LogP4.69
Rot. Bonds4

About (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one

(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one (PubChem CID 118726558) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one.

Molecular Properties

Compound Name(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one
PubChem CID118726558
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one
SMILESCN(C)c1ccc(/C=C2\CCCC3=C2NC(=O)NC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H30N4O/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(26-25(30)27-24(19)22)18-10-14-21(15-11-18)29(3)4/h8-16,23H,5-7H2,1-4H3,(H2,26,27,30)/b19-16+
InChIKeyFAZVOKXWBQUNRN-KNTRCKAVSA-N
XLogP4.69
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one?
The IUPAC name of (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one (CID 118726558) is (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one.
What is the SMILES notation for (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one?
The canonical SMILES for (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one is CN(C)c1ccc(/C=C2\CCCC3=C2NC(=O)NC3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one?
The InChIKey is FAZVOKXWBQUNRN-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H30N4O/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(26-25(30)27-24(19)22)18-10-14-21(15-11-18)29(3)4/h8-16,23H,5-7H2,1-4H3,(H2,26,27,30)/b19-16+.
What are the key properties of (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one?
(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one has a molecular weight of 402.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one is sourced from PubChem (CID 118726558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).