N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide

C22H23N3O6 — CID 51046822

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H23N3O6/c1-29-10-4-9-24-21(27)16-5-2-3-6-17(16)25(22(24)28)13-20(26)23-12-15-7-8-18-19(11-15)31-14-30-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,23,26)
InChIKeyMICPFMFKDUPDKV-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.24
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 51046822) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID51046822
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCOCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H23N3O6/c1-29-10-4-9-24-21(27)16-5-2-3-6-17(16)25(22(24)28)13-20(26)23-12-15-7-8-18-19(11-15)31-14-30-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,23,26)
InChIKeyMICPFMFKDUPDKV-UHFFFAOYSA-N
XLogP1.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989362
3-[1-(2-amino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 15994279
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989369
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 46247393
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 15989330
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654
2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylphenyl)acetamide
CID 6502256
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
N-(4-fluoro-3-methylphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502293
N-(4-chloro-2-fluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046805

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide (CID 51046822) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide is COCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is MICPFMFKDUPDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-29-10-4-9-24-21(27)16-5-2-3-6-17(16)25(22(24)28)13-20(26)23-12-15-7-8-18-19(11-15)31-14-30-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 51046822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).