1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C18H36N4O — CID 111834789

IUPAC1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCCCCCN/C(=N/CC1(N2CCCC2)CCOCC1)NCC
InChIInChI=1S/C18H36N4O/c1-3-5-6-11-20-17(19-4-2)21-16-18(9-14-23-15-10-18)22-12-7-8-13-22/h3-16H2,1-2H3,(H2,19,20,21)
InChIKeyCNXSOMBSMJQVKV-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.38
Rot. Bonds8

About 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111834789) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111834789
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCCCCCN/C(=N/CC1(N2CCCC2)CCOCC1)NCC
InChIInChI=1S/C18H36N4O/c1-3-5-6-11-20-17(19-4-2)21-16-18(9-14-23-15-10-18)22-12-7-8-13-22/h3-16H2,1-2H3,(H2,19,20,21)
InChIKeyCNXSOMBSMJQVKV-UHFFFAOYSA-N
XLogP2.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
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-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119140085
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-3-propan-2-yl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111834702
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-(4-ethoxybutyl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003305
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111840340
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003667

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111834789) is 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is CCCCCN/C(=N/CC1(N2CCCC2)CCOCC1)NCC.
What is the InChIKey of 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is CNXSOMBSMJQVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-3-5-6-11-20-17(19-4-2)21-16-18(9-14-23-15-10-18)22-12-7-8-13-22/h3-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 324.51 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111834789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).