N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide

C21H33IN4O2 — CID 111302152

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-17(18-7-4-3-5-8-18)10-11-23-21(22-2)25-14-12-24(13-15-25)20(26)19-9-6-16-27-19;/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,22,23);1H
InChIKeyLVJNMAYRRIUFAZ-UHFFFAOYSA-N
MW500.43 g/mol
LogP2.70
Rot. Bonds5

About N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302152) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302152
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-17(18-7-4-3-5-8-18)10-11-23-21(22-2)25-14-12-24(13-15-25)20(26)19-9-6-16-27-19;/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,22,23);1H
InChIKeyLVJNMAYRRIUFAZ-UHFFFAOYSA-N
XLogP2.70
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N-(3-phenylbutyl)oxolane-2-carboxamide
CID 110357557
N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301643
N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302252
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-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide (CID 111302152) is N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(C)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LVJNMAYRRIUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-17(18-7-4-3-5-8-18)10-11-23-21(22-2)25-14-12-24(13-15-25)20(26)19-9-6-16-27-19;/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).