1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine

C18H38N4 — CID 111160757

IUPAC1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCCCCN/C(=N/CC1CCN(CCC)CC1)NCC
InChIInChI=1S/C18H38N4/c1-4-7-8-9-12-20-18(19-6-3)21-16-17-10-14-22(13-5-2)15-11-17/h17H,4-16H2,1-3H3,(H2,19,20,21)
InChIKeyVQYUUWYHWHJZAN-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.24
Rot. Bonds10

About 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine

1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111160757) has the molecular formula C18H38N4 and a molecular weight of 310.53 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111160757
Molecular FormulaC18H38N4
Molecular Weight310.53 g/mol
Exact Mass310.31
IUPAC Name1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCCCCN/C(=N/CC1CCN(CCC)CC1)NCC
InChIInChI=1S/C18H38N4/c1-4-7-8-9-12-20-18(19-6-3)21-16-17-10-14-22(13-5-2)15-11-17/h17H,4-16H2,1-3H3,(H2,19,20,21)
InChIKeyVQYUUWYHWHJZAN-UHFFFAOYSA-N
XLogP3.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.24
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

1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111387565
1-(4-ethoxybutyl)-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111945706
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111401796
1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905908
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111151529
1-ethyl-3-propan-2-yl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111124097
N,N-diethyl-3-[[N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111942127
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111160757) is 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCCCCN/C(=N/CC1CCN(CCC)CC1)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is VQYUUWYHWHJZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4/c1-4-7-8-9-12-20-18(19-6-3)21-16-17-10-14-22(13-5-2)15-11-17/h17H,4-16H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 310.53 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111160757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).