2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C20H39N5O — CID 111950901

IUPAC2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCCCCOCCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C20H39N5O/c1-6-7-8-9-10-11-14-26-15-12-13-22-20(21-4)23-16-19-17(2)24-25(5)18(19)3/h6-16H2,1-5H3,(H2,21,22,23)
InChIKeyFKCDZQHCNLXEOX-UHFFFAOYSA-N
MW365.57 g/mol
LogP3.47
Rot. Bonds13

About 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950901) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111950901
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC Name2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCCCCOCCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C20H39N5O/c1-6-7-8-9-10-11-14-26-15-12-13-22-20(21-4)23-16-19-17(2)24-25(5)18(19)3/h6-16H2,1-5H3,(H2,21,22,23)
InChIKeyFKCDZQHCNLXEOX-UHFFFAOYSA-N
XLogP3.47
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786829
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-[4-(diethylamino)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950729
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953000
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111787694
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950901) is 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCCCCCCCOCCCN/C(=N\C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FKCDZQHCNLXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O/c1-6-7-8-9-10-11-14-26-15-12-13-22-20(21-4)23-16-19-17(2)24-25(5)18(19)3/h6-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 365.57 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).