N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H29IN4O3 — CID 111168238

IUPACN'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H28N4O3.HI/c1-3-22-21(23-16-17-7-5-8-18(15-17)27-4-2)25-12-10-24(11-13-25)20(26)19-9-6-14-28-19;/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,22,23);1H
InChIKeyLBEMTCXKQUBMEL-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.22
Rot. Bonds6

About N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168238) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111168238
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC NameN'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H28N4O3.HI/c1-3-22-21(23-16-17-7-5-8-18(15-17)27-4-2)25-12-10-24(11-13-25)20(26)19-9-6-14-28-19;/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,22,23);1H
InChIKeyLBEMTCXKQUBMEL-UHFFFAOYSA-N
XLogP3.22
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.22
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'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166461
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707
N-ethyl-4-(furan-2-carbonyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166658
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166774
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166456
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111166181
N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168811
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168524

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111168238) is N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC)c1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LBEMTCXKQUBMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-3-22-21(23-16-17-7-5-8-18(15-17)27-4-2)25-12-10-24(11-13-25)20(26)19-9-6-14-28-19;/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).