N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide

C22H35N5O — CID 111211833

IUPACN-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(C)CC1
InChIInChI=1S/C22H35N5O/c1-3-23-22(27-13-10-19(2)11-14-27)24-12-9-21(28)26-17-15-25(16-18-26)20-7-5-4-6-8-20/h4-8,19H,3,9-18H2,1-2H3,(H,23,24)
InChIKeyWCFBRNWGDIQCLX-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.42
Rot. Bonds5

About N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide

N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide (PubChem CID 111211833) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
PubChem CID111211833
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(C)CC1
InChIInChI=1S/C22H35N5O/c1-3-23-22(27-13-10-19(2)11-14-27)24-12-9-21(28)26-17-15-25(16-18-26)20-7-5-4-6-8-20/h4-8,19H,3,9-18H2,1-2H3,(H,23,24)
InChIKeyWCFBRNWGDIQCLX-UHFFFAOYSA-N
XLogP2.42
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.42
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'}

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Related Compounds

N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide
CID 110961535
N-ethyl-3-morpholin-4-yl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728740
N-ethyl-4-methyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111211580
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110961628
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111290933
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
N-benzyl-3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111211586
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide (CID 111211833) is N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide is CCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(C)CC1.
What is the InChIKey of N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
The InChIKey is WCFBRNWGDIQCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-23-22(27-13-10-19(2)11-14-27)24-12-9-21(28)26-17-15-25(16-18-26)20-7-5-4-6-8-20/h4-8,19H,3,9-18H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide has a molecular weight of 385.56 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111211833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).