1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

C17H24ClIN4O2 — CID 110051171

IUPAC1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(/NCCc1ccc(Cl)nc1)NCCc1ccco1.I
InChIInChI=1S/C17H23ClN4O2.HI/c1-23-12-10-21-17(20-9-7-15-3-2-11-24-15)19-8-6-14-4-5-16(18)22-13-14;/h2-5,11,13H,6-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyPBYHXCQSILFZKR-UHFFFAOYSA-N
MW478.76 g/mol
LogP2.91
Rot. Bonds9

About 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110051171) has the molecular formula C17H24ClIN4O2 and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110051171
Molecular FormulaC17H24ClIN4O2
Molecular Weight478.76 g/mol
Exact Mass478.06
IUPAC Name1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(/NCCc1ccc(Cl)nc1)NCCc1ccco1.I
InChIInChI=1S/C17H23ClN4O2.HI/c1-23-12-10-21-17(20-9-7-15-3-2-11-24-15)19-8-6-14-4-5-16(18)22-13-14;/h2-5,11,13H,6-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyPBYHXCQSILFZKR-UHFFFAOYSA-N
XLogP2.91
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

2-butyl-1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051545
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110050816
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110051551
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051175
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate
CID 110058636
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110913806
1-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (CID 110051171) is 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is COCC/N=C(/NCCc1ccc(Cl)nc1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is PBYHXCQSILFZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2.HI/c1-23-12-10-21-17(20-9-7-15-3-2-11-24-15)19-8-6-14-4-5-16(18)22-13-14;/h2-5,11,13H,6-10,12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 478.76 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).