2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

C21H27N5O2 — CID 111657228

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCn1cc(C(C)(O)CN/C(=N/Cc2ccccc2)NCCc2ccco2)cn1
InChIInChI=1S/C21H27N5O2/c1-21(27,18-14-25-26(2)15-18)16-24-20(22-11-10-19-9-6-12-28-19)23-13-17-7-4-3-5-8-17/h3-9,12,14-15,27H,10-11,13,16H2,1-2H3,(H2,22,23,24)
InChIKeyBEDHFINPHPKVGD-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.20
Rot. Bonds8

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111657228) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111657228
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCn1cc(C(C)(O)CN/C(=N/Cc2ccccc2)NCCc2ccco2)cn1
InChIInChI=1S/C21H27N5O2/c1-21(27,18-14-25-26(2)15-18)16-24-20(22-11-10-19-9-6-12-28-19)23-13-17-7-4-3-5-8-17/h3-9,12,14-15,27H,10-11,13,16H2,1-2H3,(H2,22,23,24)
InChIKeyBEDHFINPHPKVGD-UHFFFAOYSA-N
XLogP2.20
TPSA87.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
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-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655903
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111751432
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751431
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111655710

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111657228) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is Cn1cc(C(C)(O)CN/C(=N/Cc2ccccc2)NCCc2ccco2)cn1.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is BEDHFINPHPKVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-21(27,18-14-25-26(2)15-18)16-24-20(22-11-10-19-9-6-12-28-19)23-13-17-7-4-3-5-8-17/h3-9,12,14-15,27H,10-11,13,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111657228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).