N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide

C22H36N4 — CID 111144540

IUPACN-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)N1CCCC(C)C1
InChIInChI=1S/C22H36N4/c1-3-23-22(26-13-7-8-19(2)17-26)24-16-21-12-15-25(18-21)14-11-20-9-5-4-6-10-20/h4-6,9-10,19,21H,3,7-8,11-18H2,1-2H3,(H,23,24)
InChIKeyCZQLIJRLQHBVJT-UHFFFAOYSA-N
MW356.56 g/mol
LogP3.25
Rot. Bonds6

About N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide

N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide (PubChem CID 111144540) has the molecular formula C22H36N4 and a molecular weight of 356.56 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
PubChem CID111144540
Molecular FormulaC22H36N4
Molecular Weight356.56 g/mol
Exact Mass356.29
IUPAC NameN-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)N1CCCC(C)C1
InChIInChI=1S/C22H36N4/c1-3-23-22(26-13-7-8-19(2)17-26)24-16-21-12-15-25(18-21)14-11-20-9-5-4-6-10-20/h4-6,9-10,19,21H,3,7-8,11-18H2,1-2H3,(H,23,24)
InChIKeyCZQLIJRLQHBVJT-UHFFFAOYSA-N
XLogP3.25
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 53.25
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

N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111145458
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
N-ethyl-2,2-dimethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488210
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110911444
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111724369
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527553
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723802
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414811

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide (CID 111144540) is N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide is CCN/C(=N\CC1CCN(CCc2ccccc2)C1)N1CCCC(C)C1.
What is the InChIKey of N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is CZQLIJRLQHBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4/c1-3-23-22(26-13-7-8-19(2)17-26)24-16-21-12-15-25(18-21)14-11-20-9-5-4-6-10-20/h4-6,9-10,19,21H,3,7-8,11-18H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide?
N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 356.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111144540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).