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

C21H39N5O3 — CID 109448903

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H39N5O3/c1-18(27)25-14-12-24(13-15-25)11-8-23-21(22-2)26-9-6-19(7-10-26)29-17-20-5-3-4-16-28-20/h19-20H,3-17H2,1-2H3,(H,22,23)
InChIKeyZUMNPWRKBCLODK-UHFFFAOYSA-N
MW409.58 g/mol
LogP0.78
Rot. Bonds6

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

N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448903) has the molecular formula C21H39N5O3 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448903
Molecular FormulaC21H39N5O3
Molecular Weight409.58 g/mol
Exact Mass409.31
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H39N5O3/c1-18(27)25-14-12-24(13-15-25)11-8-23-21(22-2)26-9-6-19(7-10-26)29-17-20-5-3-4-16-28-20/h19-20H,3-17H2,1-2H3,(H,22,23)
InChIKeyZUMNPWRKBCLODK-UHFFFAOYSA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109449672
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448411
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447947
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
CID 109447191
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N-tert-butyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109446844
N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447193

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448903) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCN1CCN(C(C)=O)CC1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is ZUMNPWRKBCLODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3/c1-18(27)25-14-12-24(13-15-25)11-8-23-21(22-2)26-9-6-19(7-10-26)29-17-20-5-3-4-16-28-20/h19-20H,3-17H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 409.58 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).