N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H29IN4O2 — CID 111166774

IUPACN'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H28N4O2.HI/c1-2-23-22(24-16-17-8-9-18-5-3-6-19(18)15-17)26-12-10-25(11-13-26)21(27)20-7-4-14-28-20;/h4,7-9,14-15H,2-3,5-6,10-13,16H2,1H3,(H,23,24);1H
InChIKeyPBKLRDYHDYCZSS-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.31
Rot. Bonds4

About N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166774) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111166774
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC NameN'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H28N4O2.HI/c1-2-23-22(24-16-17-8-9-18-5-3-6-19(18)15-17)26-12-10-25(11-13-26)21(27)20-7-4-14-28-20;/h4,7-9,14-15H,2-3,5-6,10-13,16H2,1H3,(H,23,24);1H
InChIKeyPBKLRDYHDYCZSS-UHFFFAOYSA-N
XLogP3.31
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168238
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-ethyl-4-(furan-2-carbonyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166658
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166461
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167738
N-[4-[[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111166068
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168524
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111166774) is N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PBKLRDYHDYCZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-2-23-22(24-16-17-8-9-18-5-3-6-19(18)15-17)26-12-10-25(11-13-26)21(27)20-7-4-14-28-20;/h4,7-9,14-15H,2-3,5-6,10-13,16H2,1H3,(H,23,24);1H.
What are the key properties of N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).