9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline

C22H21N3O4 — CID 162345455

IUPAC9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline
SMILESC#Cc1ccc2nc3c4cc(OCCOC)c(OCCOC)cc4ncn3c2c1
InChIInChI=1S/C22H21N3O4/c1-4-15-5-6-17-19(11-15)25-14-23-18-13-21(29-10-8-27-3)20(28-9-7-26-2)12-16(18)22(25)24-17/h1,5-6,11-14H,7-10H2,2-3H3
InChIKeyQPQHUPHEMYFGCL-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.07
Rot. Bonds8

About 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline

9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline (PubChem CID 162345455) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline.

Molecular Properties

Compound Name9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline
PubChem CID162345455
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline
SMILESC#Cc1ccc2nc3c4cc(OCCOC)c(OCCOC)cc4ncn3c2c1
InChIInChI=1S/C22H21N3O4/c1-4-15-5-6-17-19(11-15)25-14-23-18-13-21(29-10-8-27-3)20(28-9-7-26-2)12-16(18)22(25)24-17/h1,5-6,11-14H,7-10H2,2-3H3
InChIKeyQPQHUPHEMYFGCL-UHFFFAOYSA-N
XLogP3.07
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine
CID 88921341
4-(3-ethynylphenyl)-2-fluoro-6,7-bis(2-methoxyethoxy)quinazoline
CID 141376720
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
6-(2-ethoxyethoxy)-N-(4-ethynylphenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
CID 143713379
2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride
CID 175765223
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101
N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 87444104

Frequently Asked Questions

What is the IUPAC name of 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline?
The IUPAC name of 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline (CID 162345455) is 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline.
What is the SMILES notation for 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline?
The canonical SMILES for 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline is C#Cc1ccc2nc3c4cc(OCCOC)c(OCCOC)cc4ncn3c2c1.
What is the InChIKey of 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline?
The InChIKey is QPQHUPHEMYFGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-15-5-6-17-19(11-15)25-14-23-18-13-21(29-10-8-27-3)20(28-9-7-26-2)12-16(18)22(25)24-17/h1,5-6,11-14H,7-10H2,2-3H3.
What are the key properties of 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline?
9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline has a molecular weight of 391.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 162345455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).