N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide

C17H25N3O2 — CID 120671174

IUPACN'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
SMILESCCOc1cccc([C@@H]2C[C@H]2/N=C(\N)N2CCOC(C)C2)c1
InChIInChI=1S/C17H25N3O2/c1-3-21-14-6-4-5-13(9-14)15-10-16(15)19-17(18)20-7-8-22-12(2)11-20/h4-6,9,12,15-16H,3,7-8,10-11H2,1-2H3,(H2,18,19)/t12?,15-,16+/m0/s1
InChIKeyPXXMQSOBOKAFGG-FFPFEORLSA-N
MW303.41 g/mol
LogP1.98
Rot. Bonds4

About N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide

N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide (PubChem CID 120671174) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
PubChem CID120671174
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
SMILESCCOc1cccc([C@@H]2C[C@H]2/N=C(\N)N2CCOC(C)C2)c1
InChIInChI=1S/C17H25N3O2/c1-3-21-14-6-4-5-13(9-14)15-10-16(15)19-17(18)20-7-8-22-12(2)11-20/h4-6,9,12,15-16H,3,7-8,10-11H2,1-2H3,(H2,18,19)/t12?,15-,16+/m0/s1
InChIKeyPXXMQSOBOKAFGG-FFPFEORLSA-N
XLogP1.98
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide?
The IUPAC name of N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide (CID 120671174) is N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide?
The canonical SMILES for N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide is CCOc1cccc([C@@H]2C[C@H]2/N=C(\N)N2CCOC(C)C2)c1.
What is the InChIKey of N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide?
The InChIKey is PXXMQSOBOKAFGG-FFPFEORLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-21-14-6-4-5-13(9-14)15-10-16(15)19-17(18)20-7-8-22-12(2)11-20/h4-6,9,12,15-16H,3,7-8,10-11H2,1-2H3,(H2,18,19)/t12?,15-,16+/m0/s1.
What are the key properties of N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide?
N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide has a molecular weight of 303.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide is sourced from PubChem (CID 120671174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).