1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C25H39N5O2 — CID 111862109

IUPAC1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C/N=C(\NCCc1ccco1)Nc1ccc(OC(C)C)cc1)CN1CCN(C)CC1
InChIInChI=1S/C25H39N5O2/c1-20(2)32-24-9-7-22(8-10-24)28-25(26-12-11-23-6-5-17-31-23)27-18-21(3)19-30-15-13-29(4)14-16-30/h5-10,17,20-21H,11-16,18-19H2,1-4H3,(H2,26,27,28)
InChIKeyDQTVFRYWOYBFQM-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.55
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111862109) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111862109
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C/N=C(\NCCc1ccco1)Nc1ccc(OC(C)C)cc1)CN1CCN(C)CC1
InChIInChI=1S/C25H39N5O2/c1-20(2)32-24-9-7-22(8-10-24)28-25(26-12-11-23-6-5-17-31-23)27-18-21(3)19-30-15-13-29(4)14-16-30/h5-10,17,20-21H,11-16,18-19H2,1-4H3,(H2,26,27,28)
InChIKeyDQTVFRYWOYBFQM-UHFFFAOYSA-N
XLogP3.55
TPSA65.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862241
1-[2-(furan-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862304
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862031
1-[2-(furan-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862219
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355844
2-[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N-propylacetamide
CID 111862149
1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862389
1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111861994
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
CID 110057648
3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111862235
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 136727076
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110057611

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111862109) is 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CC(C/N=C(\NCCc1ccco1)Nc1ccc(OC(C)C)cc1)CN1CCN(C)CC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is DQTVFRYWOYBFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-20(2)32-24-9-7-22(8-10-24)28-25(26-12-11-23-6-5-17-31-23)27-18-21(3)19-30-15-13-29(4)14-16-30/h5-10,17,20-21H,11-16,18-19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 441.62 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111862109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).