N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C23H40N8 — CID 111497433

IUPACN-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H40N8/c1-3-24-21(29-16-18-30(19-17-29)22-25-10-7-11-26-22)27-20-23(8-14-28(2)15-9-23)31-12-5-4-6-13-31/h7,10-11H,3-6,8-9,12-20H2,1-2H3,(H,24,27)
InChIKeyAGFOONYNUADGPF-UHFFFAOYSA-N
MW428.63 g/mol
LogP1.51
Rot. Bonds5

About N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111497433) has the molecular formula C23H40N8 and a molecular weight of 428.63 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111497433
Molecular FormulaC23H40N8
Molecular Weight428.63 g/mol
Exact Mass428.34
IUPAC NameN-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H40N8/c1-3-24-21(29-16-18-30(19-17-29)22-25-10-7-11-26-22)27-20-23(8-14-28(2)15-9-23)31-12-5-4-6-13-31/h7,10-11H,3-6,8-9,12-20H2,1-2H3,(H,24,27)
InChIKeyAGFOONYNUADGPF-UHFFFAOYSA-N
XLogP1.51
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
CID 111208070
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206787
4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111493491
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-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
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-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207766
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495273
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
3-(diethylamino)-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111991093

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111497433) is N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is AGFOONYNUADGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8/c1-3-24-21(29-16-18-30(19-17-29)22-25-10-7-11-26-22)27-20-23(8-14-28(2)15-9-23)31-12-5-4-6-13-31/h7,10-11H,3-6,8-9,12-20H2,1-2H3,(H,24,27).
What are the key properties of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 428.63 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111497433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).