methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate

C22H25N3O4 — CID 146419698

IUPACmethyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate
SMILESCO/C(=N\NC=O)c1ccc(CN2CCCC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25N3O4/c1-27-22(24-23-15-26)17-6-4-16(5-7-17)14-25-10-2-3-19(25)18-8-9-20-21(13-18)29-12-11-28-20/h4-9,13,15,19H,2-3,10-12,14H2,1H3,(H,23,26)/b24-22-
InChIKeyIAPVQOBMJLPHOP-GYHWCHFESA-N
MW395.46 g/mol
LogP2.85
Rot. Bonds6

About methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate

methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate (PubChem CID 146419698) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate.

Molecular Properties

Compound Namemethyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate
PubChem CID146419698
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namemethyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate
SMILESCO/C(=N\NC=O)c1ccc(CN2CCCC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25N3O4/c1-27-22(24-23-15-26)17-6-4-16(5-7-17)14-25-10-2-3-19(25)18-8-9-20-21(13-18)29-12-11-28-20/h4-9,13,15,19H,2-3,10-12,14H2,1H3,(H,23,26)/b24-22-
InChIKeyIAPVQOBMJLPHOP-GYHWCHFESA-N
XLogP2.85
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17436920
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 146419768
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate?
The IUPAC name of methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate (CID 146419698) is methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate.
What is the SMILES notation for methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate?
The canonical SMILES for methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate is CO/C(=N\NC=O)c1ccc(CN2CCCC2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate?
The InChIKey is IAPVQOBMJLPHOP-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-22(24-23-15-26)17-6-4-16(5-7-17)14-25-10-2-3-19(25)18-8-9-20-21(13-18)29-12-11-28-20/h4-9,13,15,19H,2-3,10-12,14H2,1H3,(H,23,26)/b24-22-.
What are the key properties of methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate?
methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate has a molecular weight of 395.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate is sourced from PubChem (CID 146419698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).