1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C20H37N5O2 — CID 111664509

IUPAC1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C20H37N5O2/c1-5-21-19(23-16-20(3,26)18-9-8-17(2)27-18)22-10-6-12-25-13-7-11-24(4)14-15-25/h8-9,26H,5-7,10-16H2,1-4H3,(H2,21,22,23)
InChIKeyVHIXDSCTTKKSMG-UHFFFAOYSA-N
MW379.55 g/mol
LogP1.38
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111664509) has the molecular formula C20H37N5O2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111664509
Molecular FormulaC20H37N5O2
Molecular Weight379.55 g/mol
Exact Mass379.29
IUPAC Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C20H37N5O2/c1-5-21-19(23-16-20(3,26)18-9-8-17(2)27-18)22-10-6-12-25-13-7-11-24(4)14-15-25/h8-9,26H,5-7,10-16H2,1-4H3,(H2,21,22,23)
InChIKeyVHIXDSCTTKKSMG-UHFFFAOYSA-N
XLogP1.38
TPSA76.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111664508
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111664303
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111663678
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664473
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111664583
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111664483
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664449
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664532
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111664203
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315525

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111664509) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is VHIXDSCTTKKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2/c1-5-21-19(23-16-20(3,26)18-9-8-17(2)27-18)22-10-6-12-25-13-7-11-24(4)14-15-25/h8-9,26H,5-7,10-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 379.55 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111664509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).