1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C21H31N5O — CID 110938988

IUPAC1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)NCc1ccco1
InChIInChI=1S/C21H31N5O/c1-3-22-21(24-16-20-5-4-14-27-20)23-15-18-6-8-19(9-7-18)17-26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyFEBJFTOKAAYVOT-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.28
Rot. Bonds7

About 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 110938988) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID110938988
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)NCc1ccco1
InChIInChI=1S/C21H31N5O/c1-3-22-21(24-16-20-5-4-14-27-20)23-15-18-6-8-19(9-7-18)17-26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyFEBJFTOKAAYVOT-UHFFFAOYSA-N
XLogP2.28
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937550
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937740
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110938384
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110938777
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 110937454
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902198

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 110938988) is 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)NCc1ccco1.
What is the InChIKey of 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is FEBJFTOKAAYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-22-21(24-16-20-5-4-14-27-20)23-15-18-6-8-19(9-7-18)17-26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110938988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).