but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine

C22H23N3O5 — CID 70443174

IUPACbut-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine
SMILESCN(C)CCOc1nc(-c2ccccc2)c2ccccc2n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-21(2)12-13-22-18-19-16-11-7-6-10-15(16)17(20-18)14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAIIYECQROKXWDU-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.95
Rot. Bonds7

About but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine

but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine (PubChem CID 70443174) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine
PubChem CID70443174
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine
SMILESCN(C)CCOc1nc(-c2ccccc2)c2ccccc2n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-21(2)12-13-22-18-19-16-11-7-6-10-15(16)17(20-18)14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAIIYECQROKXWDU-UHFFFAOYSA-N
XLogP2.95
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine (CID 70443174) is but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine is CN(C)CCOc1nc(-c2ccccc2)c2ccccc2n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine?
The InChIKey is AIIYECQROKXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C4H4O4/c1-21(2)12-13-22-18-19-16-11-7-6-10-15(16)17(20-18)14-8-4-3-5-9-14;5-3(6)1-2-4(7)8/h3-11H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine?
but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine has a molecular weight of 409.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-2-(4-phenylquinazolin-2-yl)oxyethanamine is sourced from PubChem (CID 70443174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).