N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C23H37IN4O3 — CID 111984306

IUPACN'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(OCC(C)C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C23H36N4O3.HI/c1-18(2)17-30-20-8-6-19(7-9-20)10-11-25-23(24-3)27-14-12-26(13-15-27)22(28)21-5-4-16-29-21;/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,24,25);1H
InChIKeyDYUCUUSHNKOZLD-UHFFFAOYSA-N
MW544.48 g/mol
LogP2.78
Rot. Bonds7

About N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111984306) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111984306
Molecular FormulaC23H37IN4O3
Molecular Weight544.48 g/mol
Exact Mass544.19
IUPAC NameN'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(OCC(C)C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C23H36N4O3.HI/c1-18(2)17-30-20-8-6-19(7-9-20)10-11-25-23(24-3)27-14-12-26(13-15-27)22(28)21-5-4-16-29-21;/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,24,25);1H
InChIKeyDYUCUUSHNKOZLD-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301616
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302726
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302292
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111984306) is N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(OCC(C)C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DYUCUUSHNKOZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-18(2)17-30-20-8-6-19(7-9-20)10-11-25-23(24-3)27-14-12-26(13-15-27)22(28)21-5-4-16-29-21;/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,24,25);1H.
What are the key properties of N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111984306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).