N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide

C23H29N3O3 — CID 111732241

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc2c(c1)OCCCO2)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H29N3O3/c1-24-23(25-15-17-4-9-21-22(14-17)29-13-3-12-28-21)26-11-10-19(16-26)18-5-7-20(27-2)8-6-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,24,25)
InChIKeyXVSUWKBMNVFQEZ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.42
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111732241) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111732241
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc2c(c1)OCCCO2)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H29N3O3/c1-24-23(25-15-17-4-9-21-22(14-17)29-13-3-12-28-21)26-11-10-19(16-26)18-5-7-20(27-2)8-6-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,24,25)
InChIKeyXVSUWKBMNVFQEZ-UHFFFAOYSA-N
XLogP3.42
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-methoxyphenyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111731621
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(2-ethoxy-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731470
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111732059
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731273
3-(4-methoxyphenyl)-N'-methyl-N-[2-(oxolan-2-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731377
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269715

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111732241) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc2c(c1)OCCCO2)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is XVSUWKBMNVFQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-24-23(25-15-17-4-9-21-22(14-17)29-13-3-12-28-21)26-11-10-19(16-26)18-5-7-20(27-2)8-6-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,24,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 395.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111732241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).