N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H35IN4O2 — CID 111302160

IUPACN'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1cccc(C)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-17-7-5-8-18(15-17)22(2,3)16-24-21(23-4)26-12-10-25(11-13-26)20(27)19-9-6-14-28-19;/h5,7-8,15,19H,6,9-14,16H2,1-4H3,(H,23,24);1H
InChIKeyQUVFRPUVSAXBJX-UHFFFAOYSA-N
MW514.45 g/mol
LogP2.79
Rot. Bonds4

About N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302160) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302160
Molecular FormulaC22H35IN4O2
Molecular Weight514.45 g/mol
Exact Mass514.18
IUPAC NameN'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1cccc(C)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-17-7-5-8-18(15-17)22(2,3)16-24-21(23-4)26-12-10-25(11-13-26)20(27)19-9-6-14-28-19;/h5,7-8,15,19H,6,9-14,16H2,1-4H3,(H,23,24);1H
InChIKeyQUVFRPUVSAXBJX-UHFFFAOYSA-N
XLogP2.79
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 52.79
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-[2-methyl-2-(2-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302159
N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302895
N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300816
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119139679
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302160) is N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)(C)c1cccc(C)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QUVFRPUVSAXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-17-7-5-8-18(15-17)22(2,3)16-24-21(23-4)26-12-10-25(11-13-26)20(27)19-9-6-14-28-19;/h5,7-8,15,19H,6,9-14,16H2,1-4H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 2.79, 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-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).