4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine

C22H22N4O — CID 35026803

IUPAC4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine
SMILESNc1ccc2c(c1)C(NCCc1ccc(Oc3ccccc3)cc1)=NCN2
InChIInChI=1S/C22H22N4O/c23-17-8-11-21-20(14-17)22(26-15-25-21)24-13-12-16-6-9-19(10-7-16)27-18-4-2-1-3-5-18/h1-11,14,25H,12-13,15,23H2,(H,24,26)
InChIKeyGGBVTWRQPMDRCK-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.02
Rot. Bonds5

About 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine

4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine (PubChem CID 35026803) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine
PubChem CID35026803
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine
SMILESNc1ccc2c(c1)C(NCCc1ccc(Oc3ccccc3)cc1)=NCN2
InChIInChI=1S/C22H22N4O/c23-17-8-11-21-20(14-17)22(26-15-25-21)24-13-12-16-6-9-19(10-7-16)27-18-4-2-1-3-5-18/h1-11,14,25H,12-13,15,23H2,(H,24,26)
InChIKeyGGBVTWRQPMDRCK-UHFFFAOYSA-N
XLogP4.02
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine (CID 35026803) is 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine is Nc1ccc2c(c1)C(NCCc1ccc(Oc3ccccc3)cc1)=NCN2.
What is the InChIKey of 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine?
The InChIKey is GGBVTWRQPMDRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c23-17-8-11-21-20(14-17)22(26-15-25-21)24-13-12-16-6-9-19(10-7-16)27-18-4-2-1-3-5-18/h1-11,14,25H,12-13,15,23H2,(H,24,26).
What are the key properties of 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine?
4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine is sourced from PubChem (CID 35026803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).