N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide

C17H25N3O — CID 122097958

IUPACN'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide
SMILESCOc1cccc([C@@H]2C[C@H]2/N=C(\N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H25N3O/c1-12-5-4-8-20(11-12)17(18)19-16-10-15(16)13-6-3-7-14(9-13)21-2/h3,6-7,9,12,15-16H,4-5,8,10-11H2,1-2H3,(H2,18,19)/t12?,15-,16+/m0/s1
InChIKeyVCBFIMWLTZVRAG-FFPFEORLSA-N
MW287.41 g/mol
LogP2.60
Rot. Bonds3

About N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide

N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 122097958) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide
PubChem CID122097958
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide
SMILESCOc1cccc([C@@H]2C[C@H]2/N=C(\N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H25N3O/c1-12-5-4-8-20(11-12)17(18)19-16-10-15(16)13-6-3-7-14(9-13)21-2/h3,6-7,9,12,15-16H,4-5,8,10-11H2,1-2H3,(H2,18,19)/t12?,15-,16+/m0/s1
InChIKeyVCBFIMWLTZVRAG-FFPFEORLSA-N
XLogP2.60
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.60
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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Related Compounds

N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120671174
N'-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120671238
N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide
CID 120606046
3-methyl-N'-(2-methylcyclobutyl)piperidine-1-carboximidamide
CID 120974001
N'-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]azetidine-1-carboximidamide
CID 122095835
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
N'-[(5-methoxy-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 120580585
N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111071453
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
(3S)-1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
CID 95131826

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide (CID 122097958) is N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide is COc1cccc([C@@H]2C[C@H]2/N=C(\N)N2CCCC(C)C2)c1.
What is the InChIKey of N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is VCBFIMWLTZVRAG-FFPFEORLSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-5-4-8-20(11-12)17(18)19-16-10-15(16)13-6-3-7-14(9-13)21-2/h3,6-7,9,12,15-16H,4-5,8,10-11H2,1-2H3,(H2,18,19)/t12?,15-,16+/m0/s1.
What are the key properties of N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide?
N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 287.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 122097958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).