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

C22H35IN4O3 — CID 111302726

IUPACN'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O3.HI/c1-18-7-9-19(10-8-18)28-16-4-3-11-24-22(23-2)26-14-12-25(13-15-26)21(27)20-6-5-17-29-20;/h7-10,20H,3-6,11-17H2,1-2H3,(H,23,24);1H
InChIKeyIPMSSMBCRMJHQX-UHFFFAOYSA-N
MW530.45 g/mol
LogP2.67
Rot. Bonds7

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

N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302726) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302726
Molecular FormulaC22H35IN4O3
Molecular Weight530.45 g/mol
Exact Mass530.18
IUPAC NameN'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O3.HI/c1-18-7-9-19(10-8-18)28-16-4-3-11-24-22(23-2)26-14-12-25(13-15-26)21(27)20-6-5-17-29-20;/h7-10,20H,3-6,11-17H2,1-2H3,(H,23,24);1H
InChIKeyIPMSSMBCRMJHQX-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300876
N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984306
N',4-dimethyl-N-[4-(4-methylphenoxy)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111212024
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
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-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302726) is N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCOc1ccc(C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IPMSSMBCRMJHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-18-7-9-19(10-8-18)28-16-4-3-11-24-22(23-2)26-14-12-25(13-15-26)21(27)20-6-5-17-29-20;/h7-10,20H,3-6,11-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).