N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

C22H24ClN3O3 — CID 15989201

IUPACN-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESCCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H24ClN3O3/c1-2-3-12-24-20(27)11-13-25-21(28)18-9-4-5-10-19(18)26(22(25)29)15-16-7-6-8-17(23)14-16/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,27)
InChIKeyAUVBJHRHUFLHTG-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.17
Rot. Bonds8

About N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (PubChem CID 15989201) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
PubChem CID15989201
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESCCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H24ClN3O3/c1-2-3-12-24-20(27)11-13-25-21(28)18-9-4-5-10-19(18)26(22(25)29)15-16-7-6-8-17(23)14-16/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,27)
InChIKeyAUVBJHRHUFLHTG-UHFFFAOYSA-N
XLogP3.17
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The IUPAC name of N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (CID 15989201) is N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.
What is the SMILES notation for N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The canonical SMILES for N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O.
What is the InChIKey of N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The InChIKey is AUVBJHRHUFLHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-2-3-12-24-20(27)11-13-25-21(28)18-9-4-5-10-19(18)26(22(25)29)15-16-7-6-8-17(23)14-16/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,27).
What are the key properties of N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide has a molecular weight of 413.91 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[1-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 15989201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).