1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C15H29N5 — CID 111159968

IUPAC1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CCCc1cnn(C)c1)NCC
InChIInChI=1S/C15H29N5/c1-5-7-11-19(3)15(16-6-2)17-10-8-9-14-12-18-20(4)13-14/h12-13H,5-11H2,1-4H3,(H,16,17)
InChIKeyXQCOFVOPWDVMAE-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.05
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111159968) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111159968
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CCCc1cnn(C)c1)NCC
InChIInChI=1S/C15H29N5/c1-5-7-11-19(3)15(16-6-2)17-10-8-9-14-12-18-20(4)13-14/h12-13H,5-11H2,1-4H3,(H,16,17)
InChIKeyXQCOFVOPWDVMAE-UHFFFAOYSA-N
XLogP2.05
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111241987
1-cyclopropyl-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110989071
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 75421192
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 75421191
1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111159043

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111159968) is 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCCCN(C)/C(=N/CCCc1cnn(C)c1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is XQCOFVOPWDVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5/c1-5-7-11-19(3)15(16-6-2)17-10-8-9-14-12-18-20(4)13-14/h12-13H,5-11H2,1-4H3,(H,16,17).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111159968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).