2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile

C27H24N4O2 — CID 126303574

IUPAC2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C27H24N4O2/c28-16-17-33-25-15-14-19-8-4-5-11-21(19)23(25)18-29-31-26(20-9-2-1-3-10-20)30-24-13-7-6-12-22(24)27(31)32/h4-8,11-15,18,20H,1-3,9-10,17H2
InChIKeyKNVYBALNWJRJCA-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.38
Rot. Bonds5

About 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile

2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile (PubChem CID 126303574) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile
PubChem CID126303574
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C27H24N4O2/c28-16-17-33-25-15-14-19-8-4-5-11-21(19)23(25)18-29-31-26(20-9-2-1-3-10-20)30-24-13-7-6-12-22(24)27(31)32/h4-8,11-15,18,20H,1-3,9-10,17H2
InChIKeyKNVYBALNWJRJCA-UHFFFAOYSA-N
XLogP5.38
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126302744
2-cyclohexyl-3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126297728
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126340518
6-bromo-2-cyclohexyl-3-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316899
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126329550
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126284783
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287063
2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126320748
2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126291166

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile (CID 126303574) is 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile is N#CCOc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile?
The InChIKey is KNVYBALNWJRJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c28-16-17-33-25-15-14-19-8-4-5-11-21(19)23(25)18-29-31-26(20-9-2-1-3-10-20)30-24-13-7-6-12-22(24)27(31)32/h4-8,11-15,18,20H,1-3,9-10,17H2.
What are the key properties of 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile?
2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 436.52 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 126303574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).