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

C21H30IN5O3 — CID 111166730

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H29N5O3.HI/c1-3-14-29-19-17(7-5-9-23-19)16-24-21(22-4-2)26-12-10-25(11-13-26)20(27)18-8-6-15-28-18;/h5-9,15H,3-4,10-14,16H2,1-2H3,(H,22,24);1H
InChIKeyCBGMODMTIAUUEB-UHFFFAOYSA-N
MW527.41 g/mol
LogP3.00
Rot. Bonds7

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

N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166730) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111166730
Molecular FormulaC21H30IN5O3
Molecular Weight527.41 g/mol
Exact Mass527.14
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H29N5O3.HI/c1-3-14-29-19-17(7-5-9-23-19)16-24-21(22-4-2)26-12-10-25(11-13-26)20(27)18-8-6-15-28-18;/h5-9,15H,3-4,10-14,16H2,1-2H3,(H,22,24);1H
InChIKeyCBGMODMTIAUUEB-UHFFFAOYSA-N
XLogP3.00
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168324
N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111168163
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N-ethyl-4-(furan-2-carbonyl)-N'-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168126
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166456
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168524
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110959703
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111166730) is N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCOc1ncccc1C/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CBGMODMTIAUUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.HI/c1-3-14-29-19-17(7-5-9-23-19)16-24-21(22-4-2)26-12-10-25(11-13-26)20(27)18-8-6-15-28-18;/h5-9,15H,3-4,10-14,16H2,1-2H3,(H,22,24);1H.
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).