3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one

C24H22ClN3O — CID 22484670

IUPAC3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one
SMILESNCc1cccc(Cn2c(CCc3ccccc3)nc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C24H22ClN3O/c25-20-10-11-22-21(14-20)24(29)28(16-19-8-4-7-18(13-19)15-26)23(27-22)12-9-17-5-2-1-3-6-17/h1-8,10-11,13-14H,9,12,15-16,26H2
InChIKeyQDHPLZQRWFCLGN-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.34
Rot. Bonds6

About 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one

3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one (PubChem CID 22484670) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one
PubChem CID22484670
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one
SMILESNCc1cccc(Cn2c(CCc3ccccc3)nc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C24H22ClN3O/c25-20-10-11-22-21(14-20)24(29)28(16-19-8-4-7-18(13-19)15-26)23(27-22)12-9-17-5-2-1-3-6-17/h1-8,10-11,13-14H,9,12,15-16,26H2
InChIKeyQDHPLZQRWFCLGN-UHFFFAOYSA-N
XLogP4.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one (CID 22484670) is 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one is NCc1cccc(Cn2c(CCc3ccccc3)nc3ccc(Cl)cc3c2=O)c1.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one?
The InChIKey is QDHPLZQRWFCLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c25-20-10-11-22-21(14-20)24(29)28(16-19-8-4-7-18(13-19)15-26)23(27-22)12-9-17-5-2-1-3-6-17/h1-8,10-11,13-14H,9,12,15-16,26H2.
What are the key properties of 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one?
3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one has a molecular weight of 403.91 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 22484670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).