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

C20H31N5O — CID 111092132

IUPAC3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCC(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C20H31N5O/c1-17-6-5-11-25(16-17)20(21)22-10-9-19(26)24-14-12-23(13-15-24)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,21,22)
InChIKeyYYYPPFOOINXKRG-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.77
Rot. Bonds4

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

3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide (PubChem CID 111092132) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
PubChem CID111092132
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCC(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C20H31N5O/c1-17-6-5-11-25(16-17)20(21)22-10-9-19(26)24-14-12-23(13-15-24)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,21,22)
InChIKeyYYYPPFOOINXKRG-UHFFFAOYSA-N
XLogP1.77
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.77
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'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111092157
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-methylpiperidine-1-carboximidamide
CID 111810724
3-methyl-N'-(2-phenylethyl)piperidine-1-carboximidamide
CID 111022901
N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961354
3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 154884636
[4-(3-methylpiperidine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 109048199
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1-phenylguanidine
CID 110916862
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
N'-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111062038
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211833
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111092153
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide (CID 111092132) is 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/CCC(=O)N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
The InChIKey is YYYPPFOOINXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-17-6-5-11-25(16-17)20(21)22-10-9-19(26)24-14-12-23(13-15-24)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,21,22).
What are the key properties of 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide?
3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide has a molecular weight of 357.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111092132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).