2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

C22H38IN5OS — CID 111991728

IUPAC2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN1CCC(N/C(=N/CC(C)Sc2ccccc2)NCC)CC1.I
InChIInChI=1S/C22H37N5OS.HI/c1-4-13-24-21(28)17-27-14-11-19(12-15-27)26-22(23-5-2)25-16-18(3)29-20-9-7-6-8-10-20;/h6-10,18-19H,4-5,11-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H
InChIKeyDEGGHQKITGRNQB-UHFFFAOYSA-N
MW547.55 g/mol
LogP3.33
Rot. Bonds10

About 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (PubChem CID 111991728) has the molecular formula C22H38IN5OS and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
PubChem CID111991728
Molecular FormulaC22H38IN5OS
Molecular Weight547.55 g/mol
Exact Mass547.18
IUPAC Name2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN1CCC(N/C(=N/CC(C)Sc2ccccc2)NCC)CC1.I
InChIInChI=1S/C22H37N5OS.HI/c1-4-13-24-21(28)17-27-14-11-19(12-15-27)26-22(23-5-2)25-16-18(3)29-20-9-7-6-8-10-20;/h6-10,18-19H,4-5,11-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H
InChIKeyDEGGHQKITGRNQB-UHFFFAOYSA-N
XLogP3.33
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561
2-[4-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111992764
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990776
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070
2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039692
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111994574
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (CID 111991728) is 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/CC(C)Sc2ccccc2)NCC)CC1.I.
What is the InChIKey of 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
The InChIKey is DEGGHQKITGRNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS.HI/c1-4-13-24-21(28)17-27-14-11-19(12-15-27)26-22(23-5-2)25-16-18(3)29-20-9-7-6-8-10-20;/h6-10,18-19H,4-5,11-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide has a molecular weight of 547.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111991728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).