N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide

C16H23N3O — CID 122096140

IUPACN'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide
SMILESCC1(C)[C@@H](/N=C(\N)N2CCC2)C[C@H]1Oc1ccccc1
InChIInChI=1S/C16H23N3O/c1-16(2)13(18-15(17)19-9-6-10-19)11-14(16)20-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3,(H2,17,18)/t13-,14+/m0/s1
InChIKeyWZBYSBAMFBBRGJ-UONOGXRCSA-N
MW273.38 g/mol
LogP2.25
Rot. Bonds3

About N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide

N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide (PubChem CID 122096140) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide
PubChem CID122096140
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide
SMILESCC1(C)[C@@H](/N=C(\N)N2CCC2)C[C@H]1Oc1ccccc1
InChIInChI=1S/C16H23N3O/c1-16(2)13(18-15(17)19-9-6-10-19)11-14(16)20-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3,(H2,17,18)/t13-,14+/m0/s1
InChIKeyWZBYSBAMFBBRGJ-UONOGXRCSA-N
XLogP2.25
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide?
The IUPAC name of N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide (CID 122096140) is N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide.
What is the SMILES notation for N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide?
The canonical SMILES for N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide is CC1(C)[C@@H](/N=C(\N)N2CCC2)C[C@H]1Oc1ccccc1.
What is the InChIKey of N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide?
The InChIKey is WZBYSBAMFBBRGJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2)13(18-15(17)19-9-6-10-19)11-14(16)20-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3,(H2,17,18)/t13-,14+/m0/s1.
What are the key properties of N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide?
N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide has a molecular weight of 273.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,3R)-2,2-dimethyl-3-phenoxycyclobutyl]azetidine-1-carboximidamide is sourced from PubChem (CID 122096140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).