1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

C16H34N4 — CID 111161553

IUPAC1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCCCCCN/C(=N\C)NCCCCN1CCCC1
InChIInChI=1S/C16H34N4/c1-3-4-5-6-11-18-16(17-2)19-12-7-8-13-20-14-9-10-15-20/h3-15H2,1-2H3,(H2,17,18,19)
InChIKeyGRHZNMZSORPZKT-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.61
Rot. Bonds10

About 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111161553) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111161553
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCCCCCN/C(=N\C)NCCCCN1CCCC1
InChIInChI=1S/C16H34N4/c1-3-4-5-6-11-18-16(17-2)19-12-7-8-13-20-14-9-10-15-20/h3-15H2,1-2H3,(H2,17,18,19)
InChIKeyGRHZNMZSORPZKT-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-prop-2-enyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110980497
1-hexyl-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111023845
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111161553) is 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is CCCCCCN/C(=N\C)NCCCCN1CCCC1.
What is the InChIKey of 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is GRHZNMZSORPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-3-4-5-6-11-18-16(17-2)19-12-7-8-13-20-14-9-10-15-20/h3-15H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111161553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).