3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one

C30H34N4O — CID 59956252

IUPAC3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one
SMILESCC(C)c1ccccc1N(CCN1CCC(n2cnc3ccccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H34N4O/c1-23(2)26-12-7-9-15-29(26)33(24-10-4-3-5-11-24)21-20-32-18-16-25(17-19-32)34-22-31-28-14-8-6-13-27(28)30(34)35/h3-15,22-23,25H,16-21H2,1-2H3
InChIKeyVWDMXCIMNATNST-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.00
Rot. Bonds7

About 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one

3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one (PubChem CID 59956252) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one
PubChem CID59956252
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one
SMILESCC(C)c1ccccc1N(CCN1CCC(n2cnc3ccccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H34N4O/c1-23(2)26-12-7-9-15-29(26)33(24-10-4-3-5-11-24)21-20-32-18-16-25(17-19-32)34-22-31-28-14-8-6-13-27(28)30(34)35/h3-15,22-23,25H,16-21H2,1-2H3
InChIKeyVWDMXCIMNATNST-UHFFFAOYSA-N
XLogP6.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one
CID 59956249
3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride
CID 162323183
3-cyclobutylquinazolin-4-one
CID 171781936
3-(1-benzylsulfonylpiperidin-4-yl)quinazolin-4-one
CID 53010931
6-methoxy-3-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-one
CID 70610696
8-fluoro-3-(1-propylpiperidin-4-yl)quinazolin-4-one
CID 39830585
3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113784
4-(4-oxoquinazolin-3-yl)-N-phenylpiperidine-1-carboxamide
CID 46344313
3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]quinazolin-4-one
CID 138009536
3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139023691
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113768
3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 124510058

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one?
The IUPAC name of 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one (CID 59956252) is 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one is CC(C)c1ccccc1N(CCN1CCC(n2cnc3ccccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one?
The InChIKey is VWDMXCIMNATNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-23(2)26-12-7-9-15-29(26)33(24-10-4-3-5-11-24)21-20-32-18-16-25(17-19-32)34-22-31-28-14-8-6-13-27(28)30(34)35/h3-15,22-23,25H,16-21H2,1-2H3.
What are the key properties of 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one?
3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one has a molecular weight of 466.63 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(N-(2-propan-2-ylphenyl)anilino)ethyl]piperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 59956252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).