ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H38IN7O2 — CID 111493139

IUPACethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CCn2cnnc2CC)NC2CCCCC2)CC1.I
InChIInChI=1S/C21H37N7O2.HI/c1-3-19-26-23-16-28(19)15-12-22-20(24-17-8-6-5-7-9-17)25-18-10-13-27(14-11-18)21(29)30-4-2;/h16-18H,3-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyWORNPMOSTFIFLG-UHFFFAOYSA-N
MW547.49 g/mol
LogP2.95
Rot. Bonds7

About ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111493139) has the molecular formula C21H38IN7O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111493139
Molecular FormulaC21H38IN7O2
Molecular Weight547.49 g/mol
Exact Mass547.21
IUPAC Nameethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CCn2cnnc2CC)NC2CCCCC2)CC1.I
InChIInChI=1S/C21H37N7O2.HI/c1-3-19-26-23-16-28(19)15-12-22-20(24-17-8-6-5-7-9-17)25-18-10-13-27(14-11-18)21(29)30-4-2;/h16-18H,3-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyWORNPMOSTFIFLG-UHFFFAOYSA-N
XLogP2.95
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111514085
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328340
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492378
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111493190
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
1-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512618
ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111775237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111493139) is ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/CCn2cnnc2CC)NC2CCCCC2)CC1.I.
What is the InChIKey of ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WORNPMOSTFIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O2.HI/c1-3-19-26-23-16-28(19)15-12-22-20(24-17-8-6-5-7-9-17)25-18-10-13-27(14-11-18)21(29)30-4-2;/h16-18H,3-15H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111493139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).