N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide

C19H18N4O3 — CID 3233241

IUPACN-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C19H18N4O3/c1-12(24)20-6-7-21-19-15-8-13(2-4-16(15)22-10-23-19)14-3-5-17-18(9-14)26-11-25-17/h2-5,8-10H,6-7,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyXLAFZKRRRXDDLQ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.57
Rot. Bonds5

About N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide

N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide (PubChem CID 3233241) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide
PubChem CID3233241
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C19H18N4O3/c1-12(24)20-6-7-21-19-15-8-13(2-4-16(15)22-10-23-19)14-3-5-17-18(9-14)26-11-25-17/h2-5,8-10H,6-7,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyXLAFZKRRRXDDLQ-UHFFFAOYSA-N
XLogP2.57
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide (CID 3233241) is N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide?
The InChIKey is XLAFZKRRRXDDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12(24)20-6-7-21-19-15-8-13(2-4-16(15)22-10-23-19)14-3-5-17-18(9-14)26-11-25-17/h2-5,8-10H,6-7,11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide has a molecular weight of 350.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 3233241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).