N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C19H30ClN3O2S — CID 109446785

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc(Cl)s1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C19H30ClN3O2S/c1-21-19(22-10-7-17-5-6-18(20)26-17)23-11-8-15(9-12-23)25-14-16-4-2-3-13-24-16/h5-6,15-16H,2-4,7-14H2,1H3,(H,21,22)
InChIKeyKYDSJGKIVCWBAO-UHFFFAOYSA-N
MW399.99 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109446785) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109446785
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCc1ccc(Cl)s1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C19H30ClN3O2S/c1-21-19(22-10-7-17-5-6-18(20)26-17)23-11-8-15(9-12-23)25-14-16-4-2-3-13-24-16/h5-6,15-16H,2-4,7-14H2,1H3,(H,21,22)
InChIKeyKYDSJGKIVCWBAO-UHFFFAOYSA-N
XLogP3.57
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449783
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449159
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448829
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N-[2-[(4-chlorophenyl)methoxy]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448213
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[2-(2,3-dichlorophenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447967
N'-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448236
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109446785) is N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCc1ccc(Cl)s1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is KYDSJGKIVCWBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O2S/c1-21-19(22-10-7-17-5-6-18(20)26-17)23-11-8-15(9-12-23)25-14-16-4-2-3-13-24-16/h5-6,15-16H,2-4,7-14H2,1H3,(H,21,22).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 399.99 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109446785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).