3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide

C15H17N5O3 — CID 173136981

IUPAC3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide
SMILESCC(N)=C/C=N/CCn1cnc2ccc(C(=O)NO)cc2c1=O
InChIInChI=1S/C15H17N5O3/c1-10(16)4-5-17-6-7-20-9-18-13-3-2-11(14(21)19-23)8-12(13)15(20)22/h2-5,8-9,23H,6-7,16H2,1H3,(H,19,21)/b10-4?,17-5+
InChIKeyRKKWAIJRWQMCBF-XYWBTCNLSA-N
MW315.33 g/mol
LogP0.45
Rot. Bonds5

About 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide

3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide (PubChem CID 173136981) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide
PubChem CID173136981
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide
SMILESCC(N)=C/C=N/CCn1cnc2ccc(C(=O)NO)cc2c1=O
InChIInChI=1S/C15H17N5O3/c1-10(16)4-5-17-6-7-20-9-18-13-3-2-11(14(21)19-23)8-12(13)15(20)22/h2-5,8-9,23H,6-7,16H2,1H3,(H,19,21)/b10-4?,17-5+
InChIKeyRKKWAIJRWQMCBF-XYWBTCNLSA-N
XLogP0.45
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide?
The IUPAC name of 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide (CID 173136981) is 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide.
What is the SMILES notation for 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide?
The canonical SMILES for 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide is CC(N)=C/C=N/CCn1cnc2ccc(C(=O)NO)cc2c1=O.
What is the InChIKey of 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide?
The InChIKey is RKKWAIJRWQMCBF-XYWBTCNLSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-10(16)4-5-17-6-7-20-9-18-13-3-2-11(14(21)19-23)8-12(13)15(20)22/h2-5,8-9,23H,6-7,16H2,1H3,(H,19,21)/b10-4?,17-5+.
What are the key properties of 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide?
3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminobut-2-enylideneamino)ethyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide is sourced from PubChem (CID 173136981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).