2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine

C28H29N5O2 — CID 25198677

IUPAC2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine
SMILESCCOCCCn1c(Cc2ccccc2)nc2cc3c(Nc4ccc(OC)cc4)ncnc3cc21
InChIInChI=1S/C28H29N5O2/c1-3-35-15-7-14-33-26-18-24-23(17-25(26)32-27(33)16-20-8-5-4-6-9-20)28(30-19-29-24)31-21-10-12-22(34-2)13-11-21/h4-6,8-13,17-19H,3,7,14-16H2,1-2H3,(H,29,30,31)
InChIKeyZVNNKFDSAINXKV-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.75
Rot. Bonds10

About 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine

2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine (PubChem CID 25198677) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine.

Molecular Properties

Compound Name2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine
PubChem CID25198677
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine
SMILESCCOCCCn1c(Cc2ccccc2)nc2cc3c(Nc4ccc(OC)cc4)ncnc3cc21
InChIInChI=1S/C28H29N5O2/c1-3-35-15-7-14-33-26-18-24-23(17-25(26)32-27(33)16-20-8-5-4-6-9-20)28(30-19-29-24)31-21-10-12-22(34-2)13-11-21/h4-6,8-13,17-19H,3,7,14-16H2,1-2H3,(H,29,30,31)
InChIKeyZVNNKFDSAINXKV-UHFFFAOYSA-N
XLogP5.75
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine?
The IUPAC name of 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine (CID 25198677) is 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine.
What is the SMILES notation for 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine?
The canonical SMILES for 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine is CCOCCCn1c(Cc2ccccc2)nc2cc3c(Nc4ccc(OC)cc4)ncnc3cc21.
What is the InChIKey of 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine?
The InChIKey is ZVNNKFDSAINXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-35-15-7-14-33-26-18-24-23(17-25(26)32-27(33)16-20-8-5-4-6-9-20)28(30-19-29-24)31-21-10-12-22(34-2)13-11-21/h4-6,8-13,17-19H,3,7,14-16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine?
2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine has a molecular weight of 467.57 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine is sourced from PubChem (CID 25198677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).