ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C19H35IN6O3 — CID 110993822

IUPACethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H34N6O3.HI/c1-5-27-12-8-10-20-19(21-13-17-23-22-15(3)24(17)4)25-11-7-9-16(14-25)18(26)28-6-2;/h16H,5-14H2,1-4H3,(H,20,21);1H
InChIKeyPTGSTUYUWRVFEO-UHFFFAOYSA-N
MW522.43 g/mol
LogP1.89
Rot. Bonds9

About ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993822) has the molecular formula C19H35IN6O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993822
Molecular FormulaC19H35IN6O3
Molecular Weight522.43 g/mol
Exact Mass522.18
IUPAC Nameethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H34N6O3.HI/c1-5-27-12-8-10-20-19(21-13-17-23-22-15(3)24(17)4)25-11-7-9-16(14-25)18(26)28-6-2;/h16H,5-14H2,1-4H3,(H,20,21);1H
InChIKeyPTGSTUYUWRVFEO-UHFFFAOYSA-N
XLogP1.89
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993827
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739023
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155165
tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729763
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328209
1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111397413
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995068
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378489

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993822) is ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is PTGSTUYUWRVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O3.HI/c1-5-27-12-8-10-20-19(21-13-17-23-22-15(3)24(17)4)25-11-7-9-16(14-25)18(26)28-6-2;/h16H,5-14H2,1-4H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).