1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C18H34N6 — CID 111952253

IUPAC1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCCN1CCCC1
InChIInChI=1S/C18H34N6/c1-5-19-18(20-10-6-7-11-24-12-8-9-13-24)21-14-17-15(2)22-23(4)16(17)3/h5-14H2,1-4H3,(H2,19,20,21)
InChIKeySPCXFNKNGXYDKH-UHFFFAOYSA-N
MW334.51 g/mol
LogP1.97
Rot. Bonds8

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

1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952253) has the molecular formula C18H34N6 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952253
Molecular FormulaC18H34N6
Molecular Weight334.51 g/mol
Exact Mass334.28
IUPAC Name1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCCN1CCCC1
InChIInChI=1S/C18H34N6/c1-5-19-18(20-10-6-7-11-24-12-8-9-13-24)21-14-17-15(2)22-23(4)16(17)3/h5-14H2,1-4H3,(H2,19,20,21)
InChIKeySPCXFNKNGXYDKH-UHFFFAOYSA-N
XLogP1.97
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.97
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-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952867
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951494
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952513
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950939
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952298
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952253) is 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCCN1CCCC1.
What is the InChIKey of 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SPCXFNKNGXYDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6/c1-5-19-18(20-10-6-7-11-24-12-8-9-13-24)21-14-17-15(2)22-23(4)16(17)3/h5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 334.51 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).