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

C21H27IN4O2 — CID 111166772

IUPACN-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H26N4O2.HI/c1-22-21(23-15-16-7-8-17-4-2-5-18(17)14-16)25-11-9-24(10-12-25)20(26)19-6-3-13-27-19;/h3,6-8,13-14H,2,4-5,9-12,15H2,1H3,(H,22,23);1H
InChIKeyWZTHNBHJCBABHC-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.92
Rot. Bonds3

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

N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111166772) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111166772
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC NameN-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H26N4O2.HI/c1-22-21(23-15-16-7-8-17-4-2-5-18(17)14-16)25-11-9-24(10-12-25)20(26)19-6-3-13-27-19;/h3,6-8,13-14H,2,4-5,9-12,15H2,1H3,(H,22,23);1H
InChIKeyWZTHNBHJCBABHC-UHFFFAOYSA-N
XLogP2.92
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.92
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'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166774
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168637
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
4-(furan-2-carbonyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167084
4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168108
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
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
4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111168792

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111166772) is N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WZTHNBHJCBABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-22-21(23-15-16-7-8-17-4-2-5-18(17)14-16)25-11-9-24(10-12-25)20(26)19-6-3-13-27-19;/h3,6-8,13-14H,2,4-5,9-12,15H2,1H3,(H,22,23);1H.
What are the key properties of N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 2.92, 3 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)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).