1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine

C22H33N5O — CID 110937550

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H33N5O/c1-2-23-22(25-18-21-10-6-17-28-21)24-11-7-12-26-13-15-27(16-14-26)19-20-8-4-3-5-9-20/h3-6,8-10,17H,2,7,11-16,18-19H2,1H3,(H2,23,24,25)
InChIKeyKTRILKDDTLWVCO-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.54
Rot. Bonds9

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine (PubChem CID 110937550) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
PubChem CID110937550
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H33N5O/c1-2-23-22(25-18-21-10-6-17-28-21)24-11-7-12-26-13-15-27(16-14-26)19-20-8-4-3-5-9-20/h3-6,8-10,17H,2,7,11-16,18-19H2,1H3,(H2,23,24,25)
InChIKeyKTRILKDDTLWVCO-UHFFFAOYSA-N
XLogP2.54
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 75532496
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 110937454
1-ethyl-2-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110938057
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110938988
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110938777
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587062
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398810
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110937925
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
CID 51127623
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938664
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine (CID 110937550) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccco1)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The InChIKey is KTRILKDDTLWVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-2-23-22(25-18-21-10-6-17-28-21)24-11-7-12-26-13-15-27(16-14-26)19-20-8-4-3-5-9-20/h3-6,8-10,17H,2,7,11-16,18-19H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine has a molecular weight of 383.54 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 110937550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).