2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one

C32H25N3O — CID 59841044

IUPAC2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
SMILESC#CCC(N=C(c1ccccc1)c1ccccc1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H25N3O/c1-3-14-28(33-30(24-16-7-4-8-17-24)25-18-9-5-10-19-25)31-34-27-22-13-15-23(2)29(27)32(36)35(31)26-20-11-6-12-21-26/h1,4-13,15-22,28H,14H2,2H3
InChIKeyCNQGMFKVXGYINO-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.30
Rot. Bonds6

About 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one

2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 59841044) has the molecular formula C32H25N3O and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID59841044
Molecular FormulaC32H25N3O
Molecular Weight467.57 g/mol
Exact Mass467.20
IUPAC Name2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
SMILESC#CCC(N=C(c1ccccc1)c1ccccc1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H25N3O/c1-3-14-28(33-30(24-16-7-4-8-17-24)25-18-9-5-10-19-25)31-34-27-22-13-15-23(2)29(27)32(36)35(31)26-20-11-6-12-21-26/h1,4-13,15-22,28H,14H2,2H3
InChIKeyCNQGMFKVXGYINO-UHFFFAOYSA-N
XLogP6.30
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
CID 124560631
2-[1-amino-4-(diethylamino)butyl]-5-methyl-3-phenylquinazolin-4-one
CID 59841066
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid
CID 118276394
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one (CID 59841044) is 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one is C#CCC(N=C(c1ccccc1)c1ccccc1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is CNQGMFKVXGYINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O/c1-3-14-28(33-30(24-16-7-4-8-17-24)25-18-9-5-10-19-25)31-34-27-22-13-15-23(2)29(27)32(36)35(31)26-20-11-6-12-21-26/h1,4-13,15-22,28H,14H2,2H3.
What are the key properties of 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 467.57 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 59841044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).