3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide

C22H36N4 — CID 111725115

IUPAC3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCC(Cc3ccccc3)C2)C1
InChIInChI=1S/C22H36N4/c1-3-12-25-13-10-21(17-25)16-24-22(23-4-2)26-14-11-20(18-26)15-19-8-6-5-7-9-19/h5-9,20-21H,3-4,10-18H2,1-2H3,(H,23,24)
InChIKeySPSMDHYYXJEDRI-UHFFFAOYSA-N
MW356.56 g/mol
LogP3.25
Rot. Bonds7

About 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111725115) has the molecular formula C22H36N4 and a molecular weight of 356.56 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111725115
Molecular FormulaC22H36N4
Molecular Weight356.56 g/mol
Exact Mass356.29
IUPAC Name3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCC(Cc3ccccc3)C2)C1
InChIInChI=1S/C22H36N4/c1-3-12-25-13-10-21(17-25)16-24-22(23-4-2)26-14-11-20(18-26)15-19-8-6-5-7-9-19/h5-9,20-21H,3-4,10-18H2,1-2H3,(H,23,24)
InChIKeySPSMDHYYXJEDRI-UHFFFAOYSA-N
XLogP3.25
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111144540
4-benzylidene-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 109414811
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111724947
3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111991240
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111725647
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide (CID 111725115) is 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide is CCCN1CCC(C/N=C(\NCC)N2CCC(Cc3ccccc3)C2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is SPSMDHYYXJEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4/c1-3-12-25-13-10-21(17-25)16-24-22(23-4-2)26-14-11-20(18-26)15-19-8-6-5-7-9-19/h5-9,20-21H,3-4,10-18H2,1-2H3,(H,23,24).
What are the key properties of 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 356.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).