N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

C21H19N3O4 — CID 122417735

IUPACN-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c4c(c23)OCCO4)c1
InChIInChI=1S/C21H19N3O4/c1-3-14-5-4-6-15(11-14)24-21-18-16(22-13-23-21)12-17(26-8-7-25-2)19-20(18)28-10-9-27-19/h1,4-6,11-13H,7-10H2,2H3,(H,22,23,24)
InChIKeySYCYMWZFELUOFO-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.15
Rot. Bonds6

About N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (PubChem CID 122417735) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
PubChem CID122417735
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c4c(c23)OCCO4)c1
InChIInChI=1S/C21H19N3O4/c1-3-14-5-4-6-15(11-14)24-21-18-16(22-13-23-21)12-17(26-8-7-25-2)19-20(18)28-10-9-27-19/h1,4-6,11-13H,7-10H2,2H3,(H,22,23,24)
InChIKeySYCYMWZFELUOFO-UHFFFAOYSA-N
XLogP3.15
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (CID 122417735) is N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c4c(c23)OCCO4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The InChIKey is SYCYMWZFELUOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-14-5-4-6-15(11-14)24-21-18-16(22-13-23-21)12-17(26-8-7-25-2)19-20(18)28-10-9-27-19/h1,4-6,11-13H,7-10H2,2H3,(H,22,23,24).
What are the key properties of N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine has a molecular weight of 377.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is sourced from PubChem (CID 122417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).