methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C17H26Cl2IN5O2 — CID 111251962

IUPACmethyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNc1ncc(Cl)cc1Cl)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C17H25Cl2N5O2.HI/c1-3-20-17(24-8-4-12(5-9-24)16(25)26-2)22-7-6-21-15-14(19)10-13(18)11-23-15;/h10-12H,3-9H2,1-2H3,(H,20,22)(H,21,23);1H
InChIKeyLQVQPZICLGNHNY-UHFFFAOYSA-N
MW530.24 g/mol
LogP3.27
Rot. Bonds6

About methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111251962) has the molecular formula C17H26Cl2IN5O2 and a molecular weight of 530.24 g/mol. Its IUPAC name is methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111251962
Molecular FormulaC17H26Cl2IN5O2
Molecular Weight530.24 g/mol
Exact Mass529.05
IUPAC Namemethyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNc1ncc(Cl)cc1Cl)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C17H25Cl2N5O2.HI/c1-3-20-17(24-8-4-12(5-9-24)16(25)26-2)22-7-6-21-15-14(19)10-13(18)11-23-15;/h10-12H,3-9H2,1-2H3,(H,20,22)(H,21,23);1H
InChIKeyLQVQPZICLGNHNY-UHFFFAOYSA-N
XLogP3.27
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.24
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253503
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252134
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253692
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305
methyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252569
methyl 1-[N'-[2-(4-tert-butylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254576
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929808
methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253480

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111251962) is methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCNc1ncc(Cl)cc1Cl)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LQVQPZICLGNHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N5O2.HI/c1-3-20-17(24-8-4-12(5-9-24)16(25)26-2)22-7-6-21-15-14(19)10-13(18)11-23-15;/h10-12H,3-9H2,1-2H3,(H,20,22)(H,21,23);1H.
What are the key properties of methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 530.24 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111251962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).