3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C25H29N3O2 — CID 126289077

IUPAC3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCC[C@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H29N3O2/c1-3-18(2)30-21-13-9-10-19(16-21)17-26-28-24(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(28)29/h7-10,13-18,20H,3-6,11-12H2,1-2H3/t18-/m0/s1
InChIKeyPNKLQGZSVADIHR-SFHVURJKSA-N
MW403.53 g/mol
LogP5.50
Rot. Bonds6

About 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126289077) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126289077
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCC[C@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H29N3O2/c1-3-18(2)30-21-13-9-10-19(16-21)17-26-28-24(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(28)29/h7-10,13-18,20H,3-6,11-12H2,1-2H3/t18-/m0/s1
InChIKeyPNKLQGZSVADIHR-SFHVURJKSA-N
XLogP5.50
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126308878
2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302076
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285795
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126308732
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126289240
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126283901
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126312277
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126289077) is 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is CC[C@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is PNKLQGZSVADIHR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-18(2)30-21-13-9-10-19(16-21)17-26-28-24(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(28)29/h7-10,13-18,20H,3-6,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 403.53 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).