N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C20H35N7 — CID 111206668

IUPACN-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H35N7/c1-3-21-19(24-10-5-11-25-12-6-18(2)7-13-25)26-14-16-27(17-15-26)20-22-8-4-9-23-20/h4,8-9,18H,3,5-7,10-17H2,1-2H3,(H,21,24)
InChIKeyLYQFHKTXBQFCDJ-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.69
Rot. Bonds6

About N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206668) has the molecular formula C20H35N7 and a molecular weight of 373.55 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206668
Molecular FormulaC20H35N7
Molecular Weight373.55 g/mol
Exact Mass373.30
IUPAC NameN-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H35N7/c1-3-21-19(24-10-5-11-25-12-6-18(2)7-13-25)26-14-16-27(17-15-26)20-22-8-4-9-23-20/h4,8-9,18H,3,5-7,10-17H2,1-2H3,(H,21,24)
InChIKeyLYQFHKTXBQFCDJ-UHFFFAOYSA-N
XLogP1.69
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.69
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'}

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Related Compounds

N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111144704
N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219441
N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111144703
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111725647
N'-(5,5-dimethylhexyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205279
N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207731
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743460
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205126
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206238
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206668) is N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCCN1CCC(C)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is LYQFHKTXBQFCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7/c1-3-21-19(24-10-5-11-25-12-6-18(2)7-13-25)26-14-16-27(17-15-26)20-22-8-4-9-23-20/h4,8-9,18H,3,5-7,10-17H2,1-2H3,(H,21,24).
What are the key properties of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 373.55 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).