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

C22H32IN5O3 — CID 111168324

IUPACN'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H31N5O3.HI/c1-3-5-15-30-20-18(8-6-10-24-20)17-25-22(23-4-2)27-13-11-26(12-14-27)21(28)19-9-7-16-29-19;/h6-10,16H,3-5,11-15,17H2,1-2H3,(H,23,25);1H
InChIKeyKTBAZQUYQAUKOU-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.39
Rot. Bonds8

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

N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168324) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111168324
Molecular FormulaC22H32IN5O3
Molecular Weight541.43 g/mol
Exact Mass541.15
IUPAC NameN'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H31N5O3.HI/c1-3-5-15-30-20-18(8-6-10-24-20)17-25-22(23-4-2)27-13-11-26(12-14-27)21(28)19-9-7-16-29-19;/h6-10,16H,3-5,11-15,17H2,1-2H3,(H,23,25);1H
InChIKeyKTBAZQUYQAUKOU-UHFFFAOYSA-N
XLogP3.39
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166730
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
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
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166456
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
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'-[(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

Frequently Asked Questions

What is the IUPAC name of N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111168324) is N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KTBAZQUYQAUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-3-5-15-30-20-18(8-6-10-24-20)17-25-22(23-4-2)27-13-11-26(12-14-27)21(28)19-9-7-16-29-19;/h6-10,16H,3-5,11-15,17H2,1-2H3,(H,23,25);1H.
What are the key properties of N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).