N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C23H30N4O2 — CID 111301891

IUPACN'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cccc2ccccc12)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C23H30N4O2/c1-24-23(25-12-11-19-8-4-7-18-6-2-3-9-20(18)19)27-15-13-26(14-16-27)22(28)21-10-5-17-29-21/h2-4,6-9,21H,5,10-17H2,1H3,(H,24,25)
InChIKeyXFGLQLWTUHUDSK-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.28
Rot. Bonds4

About N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301891) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301891
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cccc2ccccc12)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C23H30N4O2/c1-24-23(25-12-11-19-8-4-7-18-6-2-3-9-20(18)19)27-15-13-26(14-16-27)22(28)21-10-5-17-29-21/h2-4,6-9,21H,5,10-17H2,1H3,(H,24,25)
InChIKeyXFGLQLWTUHUDSK-UHFFFAOYSA-N
XLogP2.28
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.28
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

2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302292
N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131940
N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302743
N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367076
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301891) is N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(/NCCc1cccc2ccccc12)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is XFGLQLWTUHUDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-24-23(25-12-11-19-8-4-7-18-6-2-3-9-20(18)19)27-15-13-26(14-16-27)22(28)21-10-5-17-29-21/h2-4,6-9,21H,5,10-17H2,1H3,(H,24,25).
What are the key properties of N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 394.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).