N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C21H31Cl2N3O3 — CID 109447967

IUPACN-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCOc1cccc(Cl)c1Cl)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H31Cl2N3O3/c1-24-21(25-10-14-28-19-7-4-6-18(22)20(19)23)26-11-8-16(9-12-26)29-15-17-5-2-3-13-27-17/h4,6-7,16-17H,2-3,5,8-15H2,1H3,(H,24,25)
InChIKeyUBTZWFYZOKSJAS-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.00
Rot. Bonds7

About N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447967) has the molecular formula C21H31Cl2N3O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447967
Molecular FormulaC21H31Cl2N3O3
Molecular Weight444.40 g/mol
Exact Mass443.17
IUPAC NameN-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCOc1cccc(Cl)c1Cl)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H31Cl2N3O3/c1-24-21(25-10-14-28-19-7-4-6-18(22)20(19)23)26-11-8-16(9-12-26)29-15-17-5-2-3-13-27-17/h4,6-7,16-17H,2-3,5,8-15H2,1H3,(H,24,25)
InChIKeyUBTZWFYZOKSJAS-UHFFFAOYSA-N
XLogP4.00
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
N-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449159
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859
N-[2-[(4-chlorophenyl)methoxy]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448213
N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447975
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449783
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446785
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449352

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447967) is N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCOc1cccc(Cl)c1Cl)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is UBTZWFYZOKSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O3/c1-24-21(25-10-14-28-19-7-4-6-18(22)20(19)23)26-11-8-16(9-12-26)29-15-17-5-2-3-13-27-17/h4,6-7,16-17H,2-3,5,8-15H2,1H3,(H,24,25).
What are the key properties of N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 444.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).