1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C22H36IN5 — CID 110986775

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C2CC2)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5.HI/c1-23-22(24-15-19-9-14-27(17-19)21-7-8-21)25-20-10-12-26(13-11-20)16-18-5-3-2-4-6-18;/h2-6,19-21H,7-17H2,1H3,(H2,23,24,25);1H
InChIKeyYKPVZVFEJJUTJZ-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.92
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110986775) has the molecular formula C22H36IN5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110986775
Molecular FormulaC22H36IN5
Molecular Weight497.47 g/mol
Exact Mass497.20
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C2CC2)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H35N5.HI/c1-23-22(24-15-19-9-14-27(17-19)21-7-8-21)25-20-10-12-26(13-11-20)16-18-5-3-2-4-6-18;/h2-6,19-21H,7-17H2,1H3,(H2,23,24,25);1H
InChIKeyYKPVZVFEJJUTJZ-UHFFFAOYSA-N
XLogP2.92
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111919697
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411047
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
CID 124628337
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
CID 110987395
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317878
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558383
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110986584
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 110986775) is 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCN(C2CC2)C1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YKPVZVFEJJUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5.HI/c1-23-22(24-15-19-9-14-27(17-19)21-7-8-21)25-20-10-12-26(13-11-20)16-18-5-3-2-4-6-18;/h2-6,19-21H,7-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110986775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).