1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine

C22H38N4O2 — CID 111763953

IUPAC1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H38N4O2/c1-3-4-15-28-16-5-12-24-22(23-2)25-17-19-6-8-20(9-7-19)18-26-13-10-21(27)11-14-26/h6-9,21,27H,3-5,10-18H2,1-2H3,(H2,23,24,25)
InChIKeyJFUZRNILSMEVFY-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.52
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 111763953) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
PubChem CID111763953
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H38N4O2/c1-3-4-15-28-16-5-12-24-22(23-2)25-17-19-6-8-20(9-7-19)18-26-13-10-21(27)11-14-26/h6-9,21,27H,3-5,10-18H2,1-2H3,(H2,23,24,25)
InChIKeyJFUZRNILSMEVFY-UHFFFAOYSA-N
XLogP2.52
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111239648
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111758533
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768905
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111224444
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762074
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-[3-(N-ethylanilino)propyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111768030
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111222359
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111764953
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (CID 111763953) is 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is JFUZRNILSMEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-3-4-15-28-16-5-12-24-22(23-2)25-17-19-6-8-20(9-7-19)18-26-13-10-21(27)11-14-26/h6-9,21,27H,3-5,10-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 390.57 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111763953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).