4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H31IN4O3 — CID 111166998

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-17(2)29-16-19-8-6-18(7-9-19)15-24-22(23-3)26-12-10-25(11-13-26)21(27)20-5-4-14-28-20;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,23,24);1H
InChIKeyPSJOCRJGSCKPMW-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.36
Rot. Bonds6

About 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166998) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111166998
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-17(2)29-16-19-8-6-18(7-9-19)15-24-22(23-3)26-12-10-25(11-13-26)21(27)20-5-4-14-28-20;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,23,24);1H
InChIKeyPSJOCRJGSCKPMW-UHFFFAOYSA-N
XLogP3.36
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.36
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'}

Analyze 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167314
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111167646
4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168323
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168861
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-[(5-bromothiophen-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167920
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111166998) is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(COC(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PSJOCRJGSCKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-17(2)29-16-19-8-6-18(7-9-19)15-24-22(23-3)26-12-10-25(11-13-26)21(27)20-5-4-14-28-20;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,23,24);1H.
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).