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

C15H29N5O — CID 111953043

IUPAC1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCOCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H29N5O/c1-6-7-9-21-10-8-17-15(16-4)18-11-14-12(2)19-20(5)13(14)3/h6-11H2,1-5H3,(H2,16,17,18)
InChIKeyOEFQRDIWZFUUGT-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.52
Rot. Bonds8

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

1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111953043) has the molecular formula C15H29N5O and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111953043
Molecular FormulaC15H29N5O
Molecular Weight295.43 g/mol
Exact Mass295.24
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCOCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H29N5O/c1-6-7-9-21-10-8-17-15(16-4)18-11-14-12(2)19-20(5)13(14)3/h6-11H2,1-5H3,(H2,16,17,18)
InChIKeyOEFQRDIWZFUUGT-UHFFFAOYSA-N
XLogP1.52
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.52
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

2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786829
1-[4-(diethylamino)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950729
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951259
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
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-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951618

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111953043) is 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCCCOCCN/C(=N\C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is OEFQRDIWZFUUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O/c1-6-7-9-21-10-8-17-15(16-4)18-11-14-12(2)19-20(5)13(14)3/h6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 295.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111953043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).