N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine

C26H31N3O3 — CID 71718999

IUPACN-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine
SMILESCOCCNc1nc(OCCc2ccc(OC)cc2)c2c(n1)-c1ccccc1CC2(C)C
InChIInChI=1S/C26H31N3O3/c1-26(2)17-19-7-5-6-8-21(19)23-22(26)24(29-25(28-23)27-14-16-30-3)32-15-13-18-9-11-20(31-4)12-10-18/h5-12H,13-17H2,1-4H3,(H,27,28,29)
InChIKeyIDWGLPWUGWIJJK-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.67
Rot. Bonds9

About N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine

N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine (PubChem CID 71718999) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine
PubChem CID71718999
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine
SMILESCOCCNc1nc(OCCc2ccc(OC)cc2)c2c(n1)-c1ccccc1CC2(C)C
InChIInChI=1S/C26H31N3O3/c1-26(2)17-19-7-5-6-8-21(19)23-22(26)24(29-25(28-23)27-14-16-30-3)32-15-13-18-9-11-20(31-4)12-10-18/h5-12H,13-17H2,1-4H3,(H,27,28,29)
InChIKeyIDWGLPWUGWIJJK-UHFFFAOYSA-N
XLogP4.67
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine?
The IUPAC name of N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine (CID 71718999) is N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine is COCCNc1nc(OCCc2ccc(OC)cc2)c2c(n1)-c1ccccc1CC2(C)C.
What is the InChIKey of N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine?
The InChIKey is IDWGLPWUGWIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2)17-19-7-5-6-8-21(19)23-22(26)24(29-25(28-23)27-14-16-30-3)32-15-13-18-9-11-20(31-4)12-10-18/h5-12H,13-17H2,1-4H3,(H,27,28,29).
What are the key properties of N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine?
N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine has a molecular weight of 433.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)ethoxy]-5,5-dimethyl-6H-benzo[h]quinazolin-2-amine is sourced from PubChem (CID 71718999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).