N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C16H25IN4O3 — CID 111300836

IUPACN-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C16H24N4O3.HI/c1-17-16(18-12-13-4-2-10-22-13)20-8-6-19(7-9-20)15(21)14-5-3-11-23-14;/h2,4,10,14H,3,5-9,11-12H2,1H3,(H,17,18);1H
InChIKeyCMBKIEQMBSDWFL-UHFFFAOYSA-N
MW448.31 g/mol
LogP1.30
Rot. Bonds3

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

N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300836) has the molecular formula C16H25IN4O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300836
Molecular FormulaC16H25IN4O3
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC NameN-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C16H24N4O3.HI/c1-17-16(18-12-13-4-2-10-22-13)20-8-6-19(7-9-20)15(21)14-5-3-11-23-14;/h2,4,10,14H,3,5-9,11-12H2,1H3,(H,17,18);1H
InChIKeyCMBKIEQMBSDWFL-UHFFFAOYSA-N
XLogP1.30
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 51.30
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-(furan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86911870
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119139679
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111542008
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131911
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300426
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300836) is N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CMBKIEQMBSDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.HI/c1-17-16(18-12-13-4-2-10-22-13)20-8-6-19(7-9-20)15(21)14-5-3-11-23-14;/h2,4,10,14H,3,5-9,11-12H2,1H3,(H,17,18);1H.
What are the key properties of N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).