N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C21H31Cl2N3O2 — CID 109449783

IUPACN-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCc1cc(Cl)cc(Cl)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H31Cl2N3O2/c1-24-21(25-8-5-16-12-17(22)14-18(23)13-16)26-9-6-19(7-10-26)28-15-20-4-2-3-11-27-20/h12-14,19-20H,2-11,15H2,1H3,(H,24,25)
InChIKeyLKVUODOHAYUHIS-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.16
Rot. Bonds6

About N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109449783) has the molecular formula C21H31Cl2N3O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109449783
Molecular FormulaC21H31Cl2N3O2
Molecular Weight428.40 g/mol
Exact Mass427.18
IUPAC NameN-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCc1cc(Cl)cc(Cl)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H31Cl2N3O2/c1-24-21(25-8-5-16-12-17(22)14-18(23)13-16)26-9-6-19(7-10-26)28-15-20-4-2-3-11-27-20/h12-14,19-20H,2-11,15H2,1H3,(H,24,25)
InChIKeyLKVUODOHAYUHIS-UHFFFAOYSA-N
XLogP4.16
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.16
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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Related Compounds

N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446785
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N-[2-[(4-chlorophenyl)methoxy]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448213
N'-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448236
N-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449159
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-(3-propoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 109447165
N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109448746
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447975
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109449783) is N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCc1cc(Cl)cc(Cl)c1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is LKVUODOHAYUHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O2/c1-24-21(25-8-5-16-12-17(22)14-18(23)13-16)26-9-6-19(7-10-26)28-15-20-4-2-3-11-27-20/h12-14,19-20H,2-11,15H2,1H3,(H,24,25).
What are the key properties of N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 428.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).