N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

C20H32IN5OS — CID 111496227

IUPACN-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESC/N=C(\NCC(C)Sc1ccccc1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H31N5OS.HI/c1-16(27-18-6-4-3-5-7-18)14-22-20(21-2)25-12-10-24(11-13-25)15-19(26)23-17-8-9-17;/h3-7,16-17H,8-15H2,1-2H3,(H,21,22)(H,23,26);1H
InChIKeyVEEIJFSQGBATKW-UHFFFAOYSA-N
MW517.48 g/mol
LogP2.26
Rot. Bonds7

About N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (PubChem CID 111496227) has the molecular formula C20H32IN5OS and a molecular weight of 517.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
PubChem CID111496227
Molecular FormulaC20H32IN5OS
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC NameN-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESC/N=C(\NCC(C)Sc1ccccc1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H31N5OS.HI/c1-16(27-18-6-4-3-5-7-18)14-22-20(21-2)25-12-10-24(11-13-25)15-19(26)23-17-8-9-17;/h3-7,16-17H,8-15H2,1-2H3,(H,21,22)(H,23,26);1H
InChIKeyVEEIJFSQGBATKW-UHFFFAOYSA-N
XLogP2.26
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111518526
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997222
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 30635957
2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 110959918
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111991467
2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 119153497
2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111991728
N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide
CID 119160138
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942986
2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (CID 111496227) is N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is C/N=C(\NCC(C)Sc1ccccc1)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The InChIKey is VEEIJFSQGBATKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS.HI/c1-16(27-18-6-4-3-5-7-18)14-22-20(21-2)25-12-10-24(11-13-25)15-19(26)23-17-8-9-17;/h3-7,16-17H,8-15H2,1-2H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111496227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).