2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine

C22H38N4O — CID 111824025

IUPAC2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C22H38N4O/c1-17(2)7-6-8-18(3)25-22(23)24-15-19-9-4-5-10-20(19)16-26-13-11-21(27)12-14-26/h4-5,9-10,17-18,21,27H,6-8,11-16H2,1-3H3,(H3,23,24,25)
InChIKeyIDNQPRUWVMKQIN-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.26
Rot. Bonds9

About 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine

2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111824025) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
PubChem CID111824025
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C22H38N4O/c1-17(2)7-6-8-18(3)25-22(23)24-15-19-9-4-5-10-20(19)16-26-13-11-21(27)12-14-26/h4-5,9-10,17-18,21,27H,6-8,11-16H2,1-3H3,(H3,23,24,25)
InChIKeyIDNQPRUWVMKQIN-UHFFFAOYSA-N
XLogP3.26
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.26
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'}

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Related Compounds

2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036655
1-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111824004
1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033501
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028847
1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110029033
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111107690
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-(6-methylheptan-2-yl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111065722
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065519

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine (CID 111824025) is 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/Cc1ccccc1CN1CCC(O)CC1.
What is the InChIKey of 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is IDNQPRUWVMKQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-17(2)7-6-8-18(3)25-22(23)24-15-19-9-4-5-10-20(19)16-26-13-11-21(27)12-14-26/h4-5,9-10,17-18,21,27H,6-8,11-16H2,1-3H3,(H3,23,24,25).
What are the key properties of 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 374.57 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111824025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).