3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C17H32IN5O3 — CID 111301028

IUPAC3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H31N5O3.HI/c1-13(2)20-15(23)6-7-19-17(18-3)22-10-8-21(9-11-22)16(24)14-5-4-12-25-14;/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,23);1H
InChIKeyKZCGOBGCVRWLJS-UHFFFAOYSA-N
MW481.38 g/mol
LogP0.42
Rot. Bonds5

About 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111301028) has the molecular formula C17H32IN5O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111301028
Molecular FormulaC17H32IN5O3
Molecular Weight481.38 g/mol
Exact Mass481.15
IUPAC Name3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H31N5O3.HI/c1-13(2)20-15(23)6-7-19-17(18-3)22-10-8-21(9-11-22)16(24)14-5-4-12-25-14;/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,23);1H
InChIKeyKZCGOBGCVRWLJS-UHFFFAOYSA-N
XLogP0.42
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
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-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
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-(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'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
CID 119131758
N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
CID 111300911
3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111210468
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942

Frequently Asked Questions

What is the IUPAC name of 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111301028) is 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is KZCGOBGCVRWLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3.HI/c1-13(2)20-15(23)6-7-19-17(18-3)22-10-8-21(9-11-22)16(24)14-5-4-12-25-14;/h13-14H,4-12H2,1-3H3,(H,18,19)(H,20,23);1H.
What are the key properties of 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).