2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C22H32IN5O — CID 111084544

IUPAC2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(CN2CCC(C/N=C(\N)NCCc3ccccn3)CC2)cc1.I
InChIInChI=1S/C22H31N5O.HI/c1-28-21-7-5-19(6-8-21)17-27-14-10-18(11-15-27)16-26-22(23)25-13-9-20-4-2-3-12-24-20;/h2-8,12,18H,9-11,13-17H2,1H3,(H3,23,25,26);1H
InChIKeyZRLMXXANOUFSLE-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.07
Rot. Bonds8

About 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111084544) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111084544
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC Name2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(CN2CCC(C/N=C(\N)NCCc3ccccn3)CC2)cc1.I
InChIInChI=1S/C22H31N5O.HI/c1-28-21-7-5-19(6-8-21)17-27-14-10-18(11-15-27)16-26-22(23)25-13-9-20-4-2-3-12-24-20;/h2-8,12,18H,9-11,13-17H2,1H3,(H3,23,25,26);1H
InChIKeyZRLMXXANOUFSLE-UHFFFAOYSA-N
XLogP3.07
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(cyclooctylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111075397
1-cyclohexyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084505
1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559727
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084836
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111757816
1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084512
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110925910
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111084544) is 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is COc1ccc(CN2CCC(C/N=C(\N)NCCc3ccccn3)CC2)cc1.I.
What is the InChIKey of 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZRLMXXANOUFSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-28-21-7-5-19(6-8-21)17-27-14-10-18(11-15-27)16-26-22(23)25-13-9-20-4-2-3-12-24-20;/h2-8,12,18H,9-11,13-17H2,1H3,(H3,23,25,26);1H.
What are the key properties of 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111084544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).