2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

C21H35IN4 — CID 111857255

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NCC2(c3ccccc3)CC2)CC1.I
InChIInChI=1S/C21H34N4.HI/c1-3-13-25-14-9-18(10-15-25)16-23-20(22-2)24-17-21(11-12-21)19-7-5-4-6-8-19;/h4-8,18H,3,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyLTMMPPPJGLTWFM-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.62
Rot. Bonds7

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111857255) has the molecular formula C21H35IN4 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111857255
Molecular FormulaC21H35IN4
Molecular Weight470.44 g/mol
Exact Mass470.19
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NCC2(c3ccccc3)CC2)CC1.I
InChIInChI=1S/C21H34N4.HI/c1-3-13-25-14-9-18(10-15-25)16-23-20(22-2)24-17-21(11-12-21)19-7-5-4-6-8-19;/h4-8,18H,3,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyLTMMPPPJGLTWFM-UHFFFAOYSA-N
XLogP3.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.62
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

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855682
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852598
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111572463
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111261853
2-methyl-1-(1-phenylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110950300
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
tert-butyl 3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111857348
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111857255) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/C)NCC2(c3ccccc3)CC2)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LTMMPPPJGLTWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4.HI/c1-3-13-25-14-9-18(10-15-25)16-23-20(22-2)24-17-21(11-12-21)19-7-5-4-6-8-19;/h4-8,18H,3,9-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).