1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide

C23H31IN4 — CID 110987395

IUPAC1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1Cc2ccccc21)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H30N4.HI/c1-24-23(25-16-20-15-19-9-5-6-10-22(19)20)26-21-11-13-27(14-12-21)17-18-7-3-2-4-8-18;/h2-10,20-21H,11-17H2,1H3,(H2,24,25,26);1H
InChIKeyYJGORFNTHLIPQP-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.77
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 110987395) has the molecular formula C23H31IN4 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
PubChem CID110987395
Molecular FormulaC23H31IN4
Molecular Weight490.43 g/mol
Exact Mass490.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1Cc2ccccc21)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H30N4.HI/c1-24-23(25-16-20-15-19-9-5-6-10-22(19)20)26-21-11-13-27(14-12-21)17-18-7-3-2-4-8-18;/h2-10,20-21H,11-17H2,1H3,(H2,24,25,26);1H
InChIKeyYJGORFNTHLIPQP-UHFFFAOYSA-N
XLogP3.77
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913790
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558383
1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110986775
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110986584
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110987458

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide (CID 110987395) is 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC1Cc2ccccc21)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is YJGORFNTHLIPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4.HI/c1-24-23(25-16-20-15-19-9-5-6-10-22(19)20)26-21-11-13-27(14-12-21)17-18-7-3-2-4-8-18;/h2-10,20-21H,11-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110987395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).