7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one

C25H24ClN3O — CID 147747487

IUPAC7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one
SMILESCN(C)c1nc(=O)n(-c2cccc(CCCc3ccccc3)c2)c2cc(Cl)ccc12
InChIInChI=1S/C25H24ClN3O/c1-28(2)24-22-15-14-20(26)17-23(22)29(25(30)27-24)21-13-7-12-19(16-21)11-6-10-18-8-4-3-5-9-18/h3-5,7-9,12-17H,6,10-11H2,1-2H3
InChIKeyHBOBJFKBKFVMCQ-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.28
Rot. Bonds6

About 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one

7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one (PubChem CID 147747487) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one.

Molecular Properties

Compound Name7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one
PubChem CID147747487
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one
SMILESCN(C)c1nc(=O)n(-c2cccc(CCCc3ccccc3)c2)c2cc(Cl)ccc12
InChIInChI=1S/C25H24ClN3O/c1-28(2)24-22-15-14-20(26)17-23(22)29(25(30)27-24)21-13-7-12-19(16-21)11-6-10-18-8-4-3-5-9-18/h3-5,7-9,12-17H,6,10-11H2,1-2H3
InChIKeyHBOBJFKBKFVMCQ-UHFFFAOYSA-N
XLogP5.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one?
The IUPAC name of 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one (CID 147747487) is 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one.
What is the SMILES notation for 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one?
The canonical SMILES for 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one is CN(C)c1nc(=O)n(-c2cccc(CCCc3ccccc3)c2)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one?
The InChIKey is HBOBJFKBKFVMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-28(2)24-22-15-14-20(26)17-23(22)29(25(30)27-24)21-13-7-12-19(16-21)11-6-10-18-8-4-3-5-9-18/h3-5,7-9,12-17H,6,10-11H2,1-2H3.
What are the key properties of 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one?
7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one has a molecular weight of 417.94 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(dimethylamino)-1-[3-(3-phenylpropyl)phenyl]quinazolin-2-one is sourced from PubChem (CID 147747487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).