1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C19H38IN5O2S — CID 109436986

IUPAC1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCN2CCCC(C(N)=O)C2)C1.I
InChIInChI=1S/C19H37N5O2S.HI/c1-3-27(26)17-9-4-8-16(13-17)23-19(21-2)22-10-6-12-24-11-5-7-15(14-24)18(20)25;/h15-17H,3-14H2,1-2H3,(H2,20,25)(H2,21,22,23);1H
InChIKeyLZOOVQIYERTGRZ-UHFFFAOYSA-N
MW527.52 g/mol
LogP1.44
Rot. Bonds8

About 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 109436986) has the molecular formula C19H38IN5O2S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID109436986
Molecular FormulaC19H38IN5O2S
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCN2CCCC(C(N)=O)C2)C1.I
InChIInChI=1S/C19H37N5O2S.HI/c1-3-27(26)17-9-4-8-16(13-17)23-19(21-2)22-10-6-12-24-11-5-7-15(14-24)18(20)25;/h15-17H,3-14H2,1-2H3,(H2,20,25)(H2,21,22,23);1H
InChIKeyLZOOVQIYERTGRZ-UHFFFAOYSA-N
XLogP1.44
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;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-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 109440997
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437567
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109436840
1-[3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111091537
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109441169

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 109436986) is 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCCN2CCCC(C(N)=O)C2)C1.I.
What is the InChIKey of 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is LZOOVQIYERTGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2S.HI/c1-3-27(26)17-9-4-8-16(13-17)23-19(21-2)22-10-6-12-24-11-5-7-15(14-24)18(20)25;/h15-17H,3-14H2,1-2H3,(H2,20,25)(H2,21,22,23);1H.
What are the key properties of 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109436986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).