1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C20H33IN4O — CID 110028847

IUPAC1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1CN1CCC(O)C1)NC1CCCCCC1
InChIInChI=1S/C20H32N4O.HI/c21-20(23-18-9-3-1-2-4-10-18)22-13-16-7-5-6-8-17(16)14-24-12-11-19(25)15-24;/h5-8,18-19,25H,1-4,9-15H2,(H3,21,22,23);1H
InChIKeyIZBKTZMHFOMDLU-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.00
Rot. Bonds5

About 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110028847) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110028847
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1CN1CCC(O)C1)NC1CCCCCC1
InChIInChI=1S/C20H32N4O.HI/c21-20(23-18-9-3-1-2-4-10-18)22-13-16-7-5-6-8-17(16)14-24-12-11-19(25)15-24;/h5-8,18-19,25H,1-4,9-15H2,(H3,21,22,23);1H
InChIKeyIZBKTZMHFOMDLU-UHFFFAOYSA-N
XLogP3.00
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
1-cyclopropyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110914065
1-cyclopentyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 47086552
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110028826
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
2-[[N-cyclohexyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036232
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110052473
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110028833

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110028847) is 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1CN1CCC(O)C1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IZBKTZMHFOMDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c21-20(23-18-9-3-1-2-4-10-18)22-13-16-7-5-6-8-17(16)14-24-12-11-19(25)15-24;/h5-8,18-19,25H,1-4,9-15H2,(H3,21,22,23);1H.
What are the key properties of 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110028847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).