N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H35IN4O3 — CID 111300816

IUPACN-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1ccc(OC)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O3.HI/c1-22(2,17-7-9-18(28-4)10-8-17)16-24-21(23-3)26-13-11-25(12-14-26)20(27)19-6-5-15-29-19;/h7-10,19H,5-6,11-16H2,1-4H3,(H,23,24);1H
InChIKeyVITSNAWZNVCVSW-UHFFFAOYSA-N
MW530.45 g/mol
LogP2.49
Rot. Bonds5

About N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300816) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300816
Molecular FormulaC22H35IN4O3
Molecular Weight530.45 g/mol
Exact Mass530.18
IUPAC NameN-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1ccc(OC)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O3.HI/c1-22(2,17-7-9-18(28-4)10-8-17)16-24-21(23-3)26-13-11-25(12-14-26)20(27)19-6-5-15-29-19;/h7-10,19H,5-6,11-16H2,1-4H3,(H,23,24);1H
InChIKeyVITSNAWZNVCVSW-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 52.49
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-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302895
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[2-(4-methoxyphenyl)-2-methylpropyl]oxolane-2-carboxamide
CID 47472788
N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302160
N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302159
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302403
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119139679
4-ethoxy-N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959266
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302726

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300816) is N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)(C)c1ccc(OC)cc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VITSNAWZNVCVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-22(2,17-7-9-18(28-4)10-8-17)16-24-21(23-3)26-13-11-25(12-14-26)20(27)19-6-5-15-29-19;/h7-10,19H,5-6,11-16H2,1-4H3,(H,23,24);1H.
What are the key properties of N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).