1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

C22H36N4O2 — CID 111347622

IUPAC1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESO=C1CCCCCN1CCC/N=C(\NCCc1ccco1)NC1CCCCC1
InChIInChI=1S/C22H36N4O2/c27-21-12-5-2-6-16-26(21)17-8-14-23-22(25-19-9-3-1-4-10-19)24-15-13-20-11-7-18-28-20/h7,11,18-19H,1-6,8-10,12-17H2,(H2,23,24,25)
InChIKeyMUESQBPNXNYCJQ-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.48
Rot. Bonds8

About 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111347622) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111347622
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESO=C1CCCCCN1CCC/N=C(\NCCc1ccco1)NC1CCCCC1
InChIInChI=1S/C22H36N4O2/c27-21-12-5-2-6-16-26(21)17-8-14-23-22(25-19-9-3-1-4-10-19)24-15-13-20-11-7-18-28-20/h7,11,18-19H,1-6,8-10,12-17H2,(H2,23,24,25)
InChIKeyMUESQBPNXNYCJQ-UHFFFAOYSA-N
XLogP3.48
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.48
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-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111751245
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348543
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146829
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146828
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)guanidine
CID 110051728
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111538635
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111841317
1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111650903
1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111347776
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051069
2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110056439
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111347622) is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is O=C1CCCCCN1CCC/N=C(\NCCc1ccco1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is MUESQBPNXNYCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c27-21-12-5-2-6-16-26(21)17-8-14-23-22(25-19-9-3-1-4-10-19)24-15-13-20-11-7-18-28-20/h7,11,18-19H,1-6,8-10,12-17H2,(H2,23,24,25).
What are the key properties of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111347622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).