2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

C22H31ClIN5O2 — CID 109387590

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H30ClN5O2.HI/c1-4-24-22(26-15-16-5-6-21(23)25-14-16)27-17-7-9-28(10-8-17)18-11-19(29-2)13-20(12-18)30-3;/h5-6,11-14,17H,4,7-10,15H2,1-3H3,(H2,24,26,27);1H
InChIKeyZVMLCQLBUCFVQQ-UHFFFAOYSA-N
MW559.88 g/mol
LogP4.09
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (PubChem CID 109387590) has the molecular formula C22H31ClIN5O2 and a molecular weight of 559.88 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
PubChem CID109387590
Molecular FormulaC22H31ClIN5O2
Molecular Weight559.88 g/mol
Exact Mass559.12
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H30ClN5O2.HI/c1-4-24-22(26-15-16-5-6-21(23)25-14-16)27-17-7-9-28(10-8-17)18-11-19(29-2)13-20(12-18)30-3;/h5-6,11-14,17H,4,7-10,15H2,1-3H3,(H2,24,26,27);1H
InChIKeyZVMLCQLBUCFVQQ-UHFFFAOYSA-N
XLogP4.09
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 109388112
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902
1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925510
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 109388113
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 109463420
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109387266

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (CID 109387590) is 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The InChIKey is ZVMLCQLBUCFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2.HI/c1-4-24-22(26-15-16-5-6-21(23)25-14-16)27-17-7-9-28(10-8-17)18-11-19(29-2)13-20(12-18)30-3;/h5-6,11-14,17H,4,7-10,15H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 559.88 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109387590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).