N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C17H25N3O2 — CID 109452287

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)N1CC(C)(C)C1(C)C
InChIInChI=1S/C17H25N3O2/c1-16(2)10-20(17(16,3)4)15(18-5)19-9-12-6-7-13-14(8-12)22-11-21-13/h6-8H,9-11H2,1-5H3,(H,18,19)
InChIKeyHYTAQPMBAVQBHV-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.61
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109452287) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109452287
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)N1CC(C)(C)C1(C)C
InChIInChI=1S/C17H25N3O2/c1-16(2)10-20(17(16,3)4)15(18-5)19-9-12-6-7-13-14(8-12)22-11-21-13/h6-8H,9-11H2,1-5H3,(H,18,19)
InChIKeyHYTAQPMBAVQBHV-UHFFFAOYSA-N
XLogP2.61
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109454214
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
N',2,2,3,3-pentamethyl-N-[(2-methylpyrazol-3-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453024
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
N-[(2-hydroxy-5-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453574
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269750

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109452287) is N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is C/N=C(\NCc1ccc2c(c1)OCO2)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is HYTAQPMBAVQBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-16(2)10-20(17(16,3)4)15(18-5)19-9-12-6-7-13-14(8-12)22-11-21-13/h6-8H,9-11H2,1-5H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 303.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109452287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).