1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C21H36N4O — CID 111223679

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\C)NCc1ccccc1CN1CCC(C)CC1
InChIInChI=1S/C21H36N4O/c1-4-26-15-7-12-23-21(22-3)24-16-19-8-5-6-9-20(19)17-25-13-10-18(2)11-14-25/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyHJFIWKUDIJIUTM-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.01
Rot. Bonds9

About 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111223679) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111223679
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\C)NCc1ccccc1CN1CCC(C)CC1
InChIInChI=1S/C21H36N4O/c1-4-26-15-7-12-23-21(22-3)24-16-19-8-5-6-9-20(19)17-25-13-10-18(2)11-14-25/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyHJFIWKUDIJIUTM-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
1-(3-ethoxypropyl)-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111224444
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111999763
1-(2-ethoxyethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374440
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374745
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-butan-2-yl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110946273
1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967390
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851168
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851167

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111223679) is 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is CCOCCCN/C(=N\C)NCc1ccccc1CN1CCC(C)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is HJFIWKUDIJIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-4-26-15-7-12-23-21(22-3)24-16-19-8-5-6-9-20(19)17-25-13-10-18(2)11-14-25/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111223679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).