4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide

C23H36N4 — CID 109414811

IUPAC4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCC(=Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H36N4/c1-3-13-26-14-10-22(19-26)18-25-23(24-4-2)27-15-11-21(12-16-27)17-20-8-6-5-7-9-20/h5-9,17,22H,3-4,10-16,18-19H2,1-2H3,(H,24,25)
InChIKeyJQSKTTBUPMMGHN-UHFFFAOYSA-N
MW368.57 g/mol
LogP3.86
Rot. Bonds6

About 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide

4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide (PubChem CID 109414811) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
PubChem CID109414811
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCC(=Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H36N4/c1-3-13-26-14-10-22(19-26)18-25-23(24-4-2)27-15-11-21(12-16-27)17-20-8-6-5-7-9-20/h5-9,17,22H,3-4,10-16,18-19H2,1-2H3,(H,24,25)
InChIKeyJQSKTTBUPMMGHN-UHFFFAOYSA-N
XLogP3.86
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-benzylidene-N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414792
4-benzylidene-N-ethyl-N'-[(1-methylpiperidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109415086
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
4-benzylidene-N-ethyl-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415269
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
4-benzylidene-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide
CID 109414630
N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111144540
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164014
4-benzylidene-N'-(4-ethoxybutyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415437
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide (CID 109414811) is 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide is CCCN1CCC(C/N=C(\NCC)N2CCC(=Cc3ccccc3)CC2)C1.
What is the InChIKey of 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is JQSKTTBUPMMGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4/c1-3-13-26-14-10-22(19-26)18-25-23(24-4-2)27-15-11-21(12-16-27)17-20-8-6-5-7-9-20/h5-9,17,22H,3-4,10-16,18-19H2,1-2H3,(H,24,25).
What are the key properties of 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide?
4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 368.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109414811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).