2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile

C17H16N4O — CID 15603126

IUPAC2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCNC1=NCc2ccccc2N1
InChIInChI=1S/C17H16N4O/c18-11-13-5-2-4-8-16(13)22-10-9-19-17-20-12-14-6-1-3-7-15(14)21-17/h1-8H,9-10,12H2,(H2,19,20,21)
InChIKeySAUGOLRUDQAZKA-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.51
Rot. Bonds4

About 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile

2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile (PubChem CID 15603126) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile
PubChem CID15603126
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCNC1=NCc2ccccc2N1
InChIInChI=1S/C17H16N4O/c18-11-13-5-2-4-8-16(13)22-10-9-19-17-20-12-14-6-1-3-7-15(14)21-17/h1-8H,9-10,12H2,(H2,19,20,21)
InChIKeySAUGOLRUDQAZKA-UHFFFAOYSA-N
XLogP2.51
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile (CID 15603126) is 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile is N#Cc1ccccc1OCCNC1=NCc2ccccc2N1.
What is the InChIKey of 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile?
The InChIKey is SAUGOLRUDQAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-11-13-5-2-4-8-16(13)22-10-9-19-17-20-12-14-6-1-3-7-15(14)21-17/h1-8H,9-10,12H2,(H2,19,20,21).
What are the key properties of 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile?
2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dihydroquinazolin-2-ylamino)ethoxy]benzonitrile is sourced from PubChem (CID 15603126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).