3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide

C22H23N3O5 — CID 3250944

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1
InChIInChI=1S/C22H23N3O5/c1-3-4-9-24(2)20(26)15-6-7-16-17(11-15)23-22(28)25(21(16)27)12-14-5-8-18-19(10-14)30-13-29-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,28)
InChIKeyQEVVODVSZSTFIN-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.34
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 3250944) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID3250944
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1
InChIInChI=1S/C22H23N3O5/c1-3-4-9-24(2)20(26)15-6-7-16-17(11-15)23-22(28)25(21(16)27)12-14-5-8-18-19(10-14)30-13-29-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,28)
InChIKeyQEVVODVSZSTFIN-UHFFFAOYSA-N
XLogP2.34
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 3250944) is 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide is CCCCN(C)C(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is QEVVODVSZSTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-4-9-24(2)20(26)15-6-7-16-17(11-15)23-22(28)25(21(16)27)12-14-5-8-18-19(10-14)30-13-29-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,28).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N-methyl-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3250944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).