4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H29IN6O3 — CID 111167040

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H28N6O3.HI/c1-23-22(27-12-10-26(11-13-27)21(30)19-3-2-14-31-19)25-15-17-4-6-18(7-5-17)28-9-8-24-20(29)16-28;/h2-7,14H,8-13,15-16H2,1H3,(H,23,25)(H,24,29);1H
InChIKeyXGFJZOUPOMYLMK-UHFFFAOYSA-N
MW552.42 g/mol
LogP1.37
Rot. Bonds4

About 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111167040) has the molecular formula C22H29IN6O3 and a molecular weight of 552.42 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111167040
Molecular FormulaC22H29IN6O3
Molecular Weight552.42 g/mol
Exact Mass552.13
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H28N6O3.HI/c1-23-22(27-12-10-26(11-13-27)21(30)19-3-2-14-31-19)25-15-17-4-6-18(7-5-17)28-9-8-24-20(29)16-28;/h2-7,14H,8-13,15-16H2,1H3,(H,23,25)(H,24,29);1H
InChIKeyXGFJZOUPOMYLMK-UHFFFAOYSA-N
XLogP1.37
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723687
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167314
1-(furan-2-carbonyl)-N-[4-(3-oxopiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 46467939
N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 38314914

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111167040) is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XGFJZOUPOMYLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.HI/c1-23-22(27-12-10-26(11-13-27)21(30)19-3-2-14-31-19)25-15-17-4-6-18(7-5-17)28-9-8-24-20(29)16-28;/h2-7,14H,8-13,15-16H2,1H3,(H,23,25)(H,24,29);1H.
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 552.42 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).