ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate

C21H22ClN7O2 — CID 45485488

IUPACethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESC=COC(=O)N(CCN(C)C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C21H22ClN7O2/c1-4-31-21(30)29(11-10-28(2)3)27-26-17-8-9-19-18(13-17)20(24-14-23-19)25-16-7-5-6-15(22)12-16/h4-9,12-14H,1,10-11H2,2-3H3,(H,23,24,25)/b27-26+
InChIKeyFCGLNNGWOXPGOR-CYYJNZCTSA-N
MW439.91 g/mol
LogP5.17
Rot. Bonds8

About ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate

ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 45485488) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Nameethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID45485488
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Nameethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESC=COC(=O)N(CCN(C)C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C21H22ClN7O2/c1-4-31-21(30)29(11-10-28(2)3)27-26-17-8-9-19-18(13-17)20(24-14-23-19)25-16-7-5-6-15(22)12-16/h4-9,12-14H,1,10-11H2,2-3H3,(H,23,24,25)/b27-26+
InChIKeyFCGLNNGWOXPGOR-CYYJNZCTSA-N
XLogP5.17
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate (CID 45485488) is ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate is C=COC(=O)N(CCN(C)C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is FCGLNNGWOXPGOR-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-4-31-21(30)29(11-10-28(2)3)27-26-17-8-9-19-18(13-17)20(24-14-23-19)25-16-7-5-6-15(22)12-16/h4-9,12-14H,1,10-11H2,2-3H3,(H,23,24,25)/b27-26+.
What are the key properties of ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate?
ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 439.91 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-[[4-(3-chloroanilino)quinazolin-6-yl]diazenyl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 45485488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).