N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide

C17H27N3O2 — CID 111082489

IUPACN'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
SMILESCc1cccc(OCC(O)C/N=C(\N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H27N3O2/c1-13-5-3-7-16(9-13)22-12-15(21)10-19-17(18)20-8-4-6-14(2)11-20/h3,5,7,9,14-15,21H,4,6,8,10-12H2,1-2H3,(H2,18,19)
InChIKeyPOBRWOSDYDUGPB-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.78
Rot. Bonds5

About N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide

N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 111082489) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
PubChem CID111082489
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
SMILESCc1cccc(OCC(O)C/N=C(\N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H27N3O2/c1-13-5-3-7-16(9-13)22-12-15(21)10-19-17(18)20-8-4-6-14(2)11-20/h3,5,7,9,14-15,21H,4,6,8,10-12H2,1-2H3,(H2,18,19)
InChIKeyPOBRWOSDYDUGPB-UHFFFAOYSA-N
XLogP1.78
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
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'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperidine-1-carboximidamide
CID 111082627
N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111082626
N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111082304
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077
N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111071453
N',3-dimethyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide
CID 111143750
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940
(2R)-4-cyclopentyl-1-(3-methylphenoxy)butan-2-ol
CID 161303338
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
N'-[2-(3-methylphenoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111820723
3-methyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111047995
N'-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111032037

Frequently Asked Questions

What is the IUPAC name of N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide (CID 111082489) is N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide is Cc1cccc(OCC(O)C/N=C(\N)N2CCCC(C)C2)c1.
What is the InChIKey of N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is POBRWOSDYDUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-5-3-7-16(9-13)22-12-15(21)10-19-17(18)20-8-4-6-14(2)11-20/h3,5,7,9,14-15,21H,4,6,8,10-12H2,1-2H3,(H2,18,19).
What are the key properties of N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide?
N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 305.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111082489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).