N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

C21H29IN4O — CID 111218338

IUPACN-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccco1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-21(23-12-11-20-10-6-18-26-20)25-16-14-24(15-17-25)13-5-9-19-7-3-2-4-8-19;/h2-10,18H,11-17H2,1H3,(H,22,23);1H/b9-5+;
InChIKeyYVSCPVLEKWCDCQ-SZKNIZGXSA-N
MW480.39 g/mol
LogP3.35
Rot. Bonds6

About N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218338) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218338
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccco1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-21(23-12-11-20-10-6-18-26-20)25-16-14-24(15-17-25)13-5-9-19-7-3-2-4-8-19;/h2-10,18H,11-17H2,1H3,(H,22,23);1H/b9-5+;
InChIKeyYVSCPVLEKWCDCQ-SZKNIZGXSA-N
XLogP3.35
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.35
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

2-[[[2-(furan-2-yl)ethylamino]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053421
N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide
CID 111218597
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512696
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111218531
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111218764
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 111218301

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide (CID 111218338) is N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccco1)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YVSCPVLEKWCDCQ-SZKNIZGXSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-22-21(23-12-11-20-10-6-18-26-20)25-16-14-24(15-17-25)13-5-9-19-7-3-2-4-8-19;/h2-10,18H,11-17H2,1H3,(H,22,23);1H/b9-5+;.
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide?
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).