4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C17H34IN5O — CID 110962488

IUPAC4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(C(C)=O)CC2)C1.I
InChIInChI=1S/C17H33N5O.HI/c1-4-7-20-8-6-16(14-20)13-19-17(18-5-2)22-11-9-21(10-12-22)15(3)23;/h16H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyIZXBSXRDMIMAJG-UHFFFAOYSA-N
MW451.40 g/mol
LogP1.47
Rot. Bonds5

About 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110962488) has the molecular formula C17H34IN5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110962488
Molecular FormulaC17H34IN5O
Molecular Weight451.40 g/mol
Exact Mass451.18
IUPAC Name4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(C(C)=O)CC2)C1.I
InChIInChI=1S/C17H33N5O.HI/c1-4-7-20-8-6-16(14-20)13-19-17(18-5-2)22-11-9-21(10-12-22)15(3)23;/h16H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyIZXBSXRDMIMAJG-UHFFFAOYSA-N
XLogP1.47
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 51.47
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

4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964090
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 110964091
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164014
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111300710
ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414811
methyl 1-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253197
4-acetyl-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964070
4-acetyl-N-ethyl-N'-[(3-methylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 110962485

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110962488) is 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCN1CCC(C/N=C(\NCC)N2CCN(C(C)=O)CC2)C1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IZXBSXRDMIMAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O.HI/c1-4-7-20-8-6-16(14-20)13-19-17(18-5-2)22-11-9-21(10-12-22)15(3)23;/h16H,4-14H2,1-3H3,(H,18,19);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).