ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H32IN5O2S — CID 111162567

IUPACethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(c2cccs2)N2CCCC2)CC1.I
InChIInChI=1S/C19H31N5O2S.HI/c1-3-26-19(25)24-12-10-23(11-13-24)18(20-2)21-15-16(17-7-6-14-27-17)22-8-4-5-9-22;/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,20,21);1H
InChIKeyXAADYFRBJJCJFH-UHFFFAOYSA-N
MW521.47 g/mol
LogP2.85
Rot. Bonds5

About ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162567) has the molecular formula C19H32IN5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162567
Molecular FormulaC19H32IN5O2S
Molecular Weight521.47 g/mol
Exact Mass521.13
IUPAC Nameethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(c2cccs2)N2CCCC2)CC1.I
InChIInChI=1S/C19H31N5O2S.HI/c1-3-26-19(25)24-12-10-23(11-13-24)18(20-2)21-15-16(17-7-6-14-27-17)22-8-4-5-9-22;/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,20,21);1H
InChIKeyXAADYFRBJJCJFH-UHFFFAOYSA-N
XLogP2.85
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164208
4-ethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide
CID 111959415
ethyl 4-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163798
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110933601
N',3-dimethyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111143745
N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443585
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328703
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328704
6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269308
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 46522611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162567) is ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCC(c2cccs2)N2CCCC2)CC1.I.
What is the InChIKey of ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is XAADYFRBJJCJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S.HI/c1-3-26-19(25)24-12-10-23(11-13-24)18(20-2)21-15-16(17-7-6-14-27-17)22-8-4-5-9-22;/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).