N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H32IN5O2 — CID 111166874

IUPACN-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1.I
InChIInChI=1S/C22H31N5O2.HI/c1-3-25(19-9-5-4-6-10-19)13-8-12-24-22(23-2)27-16-14-26(15-17-27)21(28)20-11-7-18-29-20;/h4-7,9-11,18H,3,8,12-17H2,1-2H3,(H,23,24);1H
InChIKeyNXUYTBVIYCPMDU-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.15
Rot. Bonds7

About N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111166874) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111166874
Molecular FormulaC22H32IN5O2
Molecular Weight525.44 g/mol
Exact Mass525.16
IUPAC NameN-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1.I
InChIInChI=1S/C22H31N5O2.HI/c1-3-25(19-9-5-4-6-10-19)13-8-12-24-22(23-2)27-16-14-26(15-17-27)21(28)20-11-7-18-29-20;/h4-7,9-11,18H,3,8,12-17H2,1-2H3,(H,23,24);1H
InChIKeyNXUYTBVIYCPMDU-UHFFFAOYSA-N
XLogP3.15
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167903
N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167110
3-(N-ethylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030084
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111390013
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167463
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111166874) is N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCN(CCCN/C(=N\C)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1.I.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NXUYTBVIYCPMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-3-25(19-9-5-4-6-10-19)13-8-12-24-22(23-2)27-16-14-26(15-17-27)21(28)20-11-7-18-29-20;/h4-7,9-11,18H,3,8,12-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).