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

C18H35N5 — CID 111786657

IUPAC2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCCCCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C18H35N5/c1-6-7-8-9-10-11-12-13-20-18(19-4)21-14-17-15(2)22-23(5)16(17)3/h6-14H2,1-5H3,(H2,19,20,21)
InChIKeyKASMGZNFEXJWDU-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.45
Rot. Bonds10

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

2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111786657) has the molecular formula C18H35N5 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111786657
Molecular FormulaC18H35N5
Molecular Weight321.51 g/mol
Exact Mass321.29
IUPAC Name2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCCCCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C18H35N5/c1-6-7-8-9-10-11-12-13-20-18(19-4)21-14-17-15(2)22-23(5)16(17)3/h6-14H2,1-5H3,(H2,19,20,21)
InChIKeyKASMGZNFEXJWDU-UHFFFAOYSA-N
XLogP3.45
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.45
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

2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
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
1-[4-(diethylamino)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950729
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786829
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111787694
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111786657) is 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCCCCCCCCN/C(=N\C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is KASMGZNFEXJWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5/c1-6-7-8-9-10-11-12-13-20-18(19-4)21-14-17-15(2)22-23(5)16(17)3/h6-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 321.51 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111786657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).