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

C15H30IN5 — CID 111159967

IUPAC1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCCc1cnn(C)c1)NCC.I
InChIInChI=1S/C15H29N5.HI/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);1H
InChIKeyYJYIVOHWGRJYCI-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.67
Rot. Bonds8

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

1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111159967) has the molecular formula C15H30IN5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111159967
Molecular FormulaC15H30IN5
Molecular Weight407.34 g/mol
Exact Mass407.15
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCCc1cnn(C)c1)NCC.I
InChIInChI=1S/C15H29N5.HI/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);1H
InChIKeyYJYIVOHWGRJYCI-UHFFFAOYSA-N
XLogP2.67
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
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;hydroiodide
CID 75421191
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 75421192

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111159967) is 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCCCN(C)/C(=N/CCCc1cnn(C)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is YJYIVOHWGRJYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5.HI/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);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 2.67, 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;hydroiodide is sourced from PubChem (CID 111159967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).