N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide

C20H36IN7 — CID 111144703

IUPACN-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCCC(C)C1.I
InChIInChI=1S/C20H35N7.HI/c1-3-21-19(27-12-4-7-18(2)17-27)24-10-6-11-25-13-15-26(16-14-25)20-22-8-5-9-23-20;/h5,8-9,18H,3-4,6-7,10-17H2,1-2H3,(H,21,24);1H
InChIKeyTWBZDNNDEDPNTG-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.30
Rot. Bonds6

About N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111144703) has the molecular formula C20H36IN7 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111144703
Molecular FormulaC20H36IN7
Molecular Weight501.46 g/mol
Exact Mass501.21
IUPAC NameN-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCCC(C)C1.I
InChIInChI=1S/C20H35N7.HI/c1-3-21-19(27-12-4-7-18(2)17-27)24-10-6-11-25-13-15-26(16-14-25)20-22-8-5-9-23-20;/h5,8-9,18H,3-4,6-7,10-17H2,1-2H3,(H,21,24);1H
InChIKeyTWBZDNNDEDPNTG-UHFFFAOYSA-N
XLogP2.30
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.30
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'}, {'alert_name': 'iodine', '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'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743460
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111725647
N-ethyl-3-phenyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723605
N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144719
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145475
N'-(3-cyclohexyloxypropyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207731
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
1-[4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111145118

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 111144703) is N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is TWBZDNNDEDPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7.HI/c1-3-21-19(27-12-4-7-18(2)17-27)24-10-6-11-25-13-15-26(16-14-25)20-22-8-5-9-23-20;/h5,8-9,18H,3-4,6-7,10-17H2,1-2H3,(H,21,24);1H.
What are the key properties of N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).