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

C21H41IN6O — CID 111493491

IUPAC4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H40N6O.HI/c1-4-22-20(26-16-14-25(15-17-26)19(2)28)23-18-21(8-12-24(3)13-9-21)27-10-6-5-7-11-27;/h4-18H2,1-3H3,(H,22,23);1H
InChIKeyFIIVNVWBVQFUFD-UHFFFAOYSA-N
MW520.50 g/mol
LogP1.68
Rot. Bonds4

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

4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111493491) has the molecular formula C21H41IN6O and a molecular weight of 520.50 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111493491
Molecular FormulaC21H41IN6O
Molecular Weight520.50 g/mol
Exact Mass520.24
IUPAC Name4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C21H40N6O.HI/c1-4-22-20(26-16-14-25(15-17-26)19(2)28)23-18-21(8-12-24(3)13-9-21)27-10-6-5-7-11-27;/h4-18H2,1-3H3,(H,22,23);1H
InChIKeyFIIVNVWBVQFUFD-UHFFFAOYSA-N
XLogP1.68
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide with MolForge

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Related Compounds

2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497791
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111497354
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362
3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111991093
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495273
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111497716
1-[[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111983232
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998943
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
CID 110963937
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156146

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111493491) is 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FIIVNVWBVQFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O.HI/c1-4-22-20(26-16-14-25(15-17-26)19(2)28)23-18-21(8-12-24(3)13-9-21)27-10-6-5-7-11-27;/h4-18H2,1-3H3,(H,22,23);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111493491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).