N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H40IN5O3 — CID 111302332

IUPACN'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(CC(C)C)N1CCOCC1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H39N5O3.HI/c1-17(2)15-18(24-10-13-28-14-11-24)16-23-21(22-3)26-8-6-25(7-9-26)20(27)19-5-4-12-29-19;/h17-19H,4-16H2,1-3H3,(H,22,23);1H
InChIKeyFMBUVKACKJZBCG-UHFFFAOYSA-N
MW537.49 g/mol
LogP1.25
Rot. Bonds6

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

N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302332) has the molecular formula C21H40IN5O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302332
Molecular FormulaC21H40IN5O3
Molecular Weight537.49 g/mol
Exact Mass537.22
IUPAC NameN'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(CC(C)C)N1CCOCC1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H39N5O3.HI/c1-17(2)15-18(24-10-13-28-14-11-24)16-23-21(22-3)26-8-6-25(7-9-26)20(27)19-5-4-12-29-19;/h17-19H,4-16H2,1-3H3,(H,22,23);1H
InChIKeyFMBUVKACKJZBCG-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302928
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
CID 111301719
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727784
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302418
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-(4-methyl-2-morpholin-4-ylpentyl)morpholine-4-carboxamide
CID 110403300
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 111300281

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302332) is N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(CC(C)C)N1CCOCC1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FMBUVKACKJZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3.HI/c1-17(2)15-18(24-10-13-28-14-11-24)16-23-21(22-3)26-8-6-25(7-9-26)20(27)19-5-4-12-29-19;/h17-19H,4-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).