N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C24H33N5O3 — CID 111743279

IUPACN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H33N5O3/c1-3-25-23(29-9-6-18(15-29)19-13-27-28(2)14-19)26-16-24(7-10-30-11-8-24)20-4-5-21-22(12-20)32-17-31-21/h4-5,12-14,18H,3,6-11,15-17H2,1-2H3,(H,25,26)
InChIKeyHIKYABDMYVOCON-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.65
Rot. Bonds5

About N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743279) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743279
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H33N5O3/c1-3-25-23(29-9-6-18(15-29)19-13-27-28(2)14-19)26-16-24(7-10-30-11-8-24)20-4-5-21-22(12-20)32-17-31-21/h4-5,12-14,18H,3,6-11,15-17H2,1-2H3,(H,25,26)
InChIKeyHIKYABDMYVOCON-UHFFFAOYSA-N
XLogP2.65
TPSA73.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742132
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156365
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733751
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741616
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111723771
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111735201
N'-[[1-(dimethylamino)cyclopentyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143775
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743279) is N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is HIKYABDMYVOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-3-25-23(29-9-6-18(15-29)19-13-27-28(2)14-19)26-16-24(7-10-30-11-8-24)20-4-5-21-22(12-20)32-17-31-21/h4-5,12-14,18H,3,6-11,15-17H2,1-2H3,(H,25,26).
What are the key properties of N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 439.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).