N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H40IN5O2 — CID 111302418

IUPACN-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CCCCC1)N(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H39N5O2.HI/c1-22-21(23-16-18(24(2)3)17-8-5-4-6-9-17)26-13-11-25(12-14-26)20(27)19-10-7-15-28-19;/h17-19H,4-16H2,1-3H3,(H,22,23);1H
InChIKeyXKSIHAGHAUUVRM-UHFFFAOYSA-N
MW521.49 g/mol
LogP2.01
Rot. Bonds5

About N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302418) has the molecular formula C21H40IN5O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302418
Molecular FormulaC21H40IN5O2
Molecular Weight521.49 g/mol
Exact Mass521.22
IUPAC NameN-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CCCCC1)N(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H39N5O2.HI/c1-22-21(23-16-18(24(2)3)17-8-5-4-6-9-17)26-13-11-25(12-14-26)20(27)19-10-7-15-28-19;/h17-19H,4-16H2,1-3H3,(H,22,23);1H
InChIKeyXKSIHAGHAUUVRM-UHFFFAOYSA-N
XLogP2.01
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 52.01
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'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302928
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302332
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-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145118
N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301643

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302418) is N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C1CCCCC1)N(C)C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XKSIHAGHAUUVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2.HI/c1-22-21(23-16-18(24(2)3)17-8-5-4-6-9-17)26-13-11-25(12-14-26)20(27)19-10-7-15-28-19;/h17-19H,4-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).