N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H31IN4S — CID 110955429

IUPACN-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCCC1.I
InChIInChI=1S/C18H30N4S.HI/c1-2-19-18(22-10-3-4-11-22)20-13-16-7-5-9-21(14-16)15-17-8-6-12-23-17;/h6,8,12,16H,2-5,7,9-11,13-15H2,1H3,(H,19,20);1H
InChIKeyLWOGJTRKJRDTKF-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.64
Rot. Bonds5

About N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110955429) has the molecular formula C18H31IN4S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110955429
Molecular FormulaC18H31IN4S
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC NameN-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCCC1.I
InChIInChI=1S/C18H30N4S.HI/c1-2-19-18(22-10-3-4-11-22)20-13-16-7-5-9-21(14-16)15-17-8-6-12-23-17;/h6,8,12,16H,2-5,7,9-11,13-15H2,1H3,(H,19,20);1H
InChIKeyLWOGJTRKJRDTKF-UHFFFAOYSA-N
XLogP3.64
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253932
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960274
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111960275
1-ethyl-3-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730803
N-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
N-ethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955756
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 109385084

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110955429) is N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LWOGJTRKJRDTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S.HI/c1-2-19-18(22-10-3-4-11-22)20-13-16-7-5-9-21(14-16)15-17-8-6-12-23-17;/h6,8,12,16H,2-5,7,9-11,13-15H2,1H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 462.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110955429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).