4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C19H32IN5O2 — CID 110962602

IUPAC4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-4-6-14-26-18-17(8-7-9-21-18)15-22-19(20-5-2)24-12-10-23(11-13-24)16(3)25;/h7-9H,4-6,10-15H2,1-3H3,(H,20,22);1H
InChIKeyKCYRVRUEKXKDAD-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.51
Rot. Bonds7

About 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962602) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962602
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Name4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-4-6-14-26-18-17(8-7-9-21-18)15-22-19(20-5-2)24-12-10-23(11-13-24)16(3)25;/h7-9H,4-6,10-15H2,1-3H3,(H,20,22);1H
InChIKeyKCYRVRUEKXKDAD-UHFFFAOYSA-N
XLogP2.51
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.51
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

4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
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-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166730
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110959703
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111291029
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111144450
(3R)-N-ethyl-3-hydroxy-N'-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549959

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110962602) is 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCCCOc1ncccc1C/N=C(\NCC)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KCYRVRUEKXKDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-4-6-14-26-18-17(8-7-9-21-18)15-22-19(20-5-2)24-12-10-23(11-13-24)16(3)25;/h7-9H,4-6,10-15H2,1-3H3,(H,20,22);1H.
What are the key properties of 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).