3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide

C21H23N3O4 — CID 17414955

IUPAC3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide
SMILESO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCCCOc1ccccc1
InChIInChI=1S/C21H23N3O4/c25-19(22-13-6-7-15-28-16-8-2-1-3-9-16)12-14-24-18-11-5-4-10-17(18)20(26)23-21(24)27/h1-5,8-11H,6-7,12-15H2,(H,22,25)(H,23,26,27)
InChIKeyKJGSCXHRDHBZJE-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.06
Rot. Bonds9

About 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide

3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide (PubChem CID 17414955) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide.

Molecular Properties

Compound Name3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide
PubChem CID17414955
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide
SMILESO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCCCOc1ccccc1
InChIInChI=1S/C21H23N3O4/c25-19(22-13-6-7-15-28-16-8-2-1-3-9-16)12-14-24-18-11-5-4-10-17(18)20(26)23-21(24)27/h1-5,8-11H,6-7,12-15H2,(H,22,25)(H,23,26,27)
InChIKeyKJGSCXHRDHBZJE-UHFFFAOYSA-N
XLogP2.06
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxoquinazolin-1-yl)-N-[2-(4-phenylmethoxyphenyl)ethyl]propanamide
CID 55847244
4-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-N,N-diethylbutanamide
CID 60513440
3-(2,4-dioxoquinazolin-1-yl)propanehydrazide
CID 818053
3-(2,4-dioxoquinazolin-1-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 26006226
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 47058183
N-benzhydryl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 18104755
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-phenoxybutyl)propanamide
CID 17429509
3-(2,4-dioxoquinazolin-1-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 42408672
N-cyclopropyl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 25392282
2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid
CID 119223783
3-(2,4-dioxoquinazolin-1-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512038
3-(2,4-dioxoquinazolin-1-yl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119557041

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide?
The IUPAC name of 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide (CID 17414955) is 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide.
What is the SMILES notation for 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide?
The canonical SMILES for 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide is O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCCCOc1ccccc1.
What is the InChIKey of 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide?
The InChIKey is KJGSCXHRDHBZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19(22-13-6-7-15-28-16-8-2-1-3-9-16)12-14-24-18-11-5-4-10-17(18)20(26)23-21(24)27/h1-5,8-11H,6-7,12-15H2,(H,22,25)(H,23,26,27).
What are the key properties of 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide?
3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide has a molecular weight of 381.43 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxoquinazolin-1-yl)-N-(4-phenoxybutyl)propanamide is sourced from PubChem (CID 17414955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).