2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine

C23H31N5O2 — CID 110051696

IUPAC2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCCc1nn(C)c(OC)c1C/N=C(\NCCc1ccco1)NC(C)c1ccccc1
InChIInChI=1S/C23H31N5O2/c1-5-21-20(22(29-4)28(3)27-21)16-25-23(24-14-13-19-12-9-15-30-19)26-17(2)18-10-7-6-8-11-18/h6-12,15,17H,5,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyKJFZPSPBXQJZTQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.62
Rot. Bonds9

About 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine

2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine (PubChem CID 110051696) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
PubChem CID110051696
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCCc1nn(C)c(OC)c1C/N=C(\NCCc1ccco1)NC(C)c1ccccc1
InChIInChI=1S/C23H31N5O2/c1-5-21-20(22(29-4)28(3)27-21)16-25-23(24-14-13-19-12-9-15-30-19)26-17(2)18-10-7-6-8-11-18/h6-12,15,17H,5,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyKJFZPSPBXQJZTQ-UHFFFAOYSA-N
XLogP3.62
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.62
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

2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 110052372
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 110051254
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494059
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111541202
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-butan-2-yl-2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058444
2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036210
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110053132
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110051794

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine (CID 110051696) is 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine is CCc1nn(C)c(OC)c1C/N=C(\NCCc1ccco1)NC(C)c1ccccc1.
What is the InChIKey of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The InChIKey is KJFZPSPBXQJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-21-20(22(29-4)28(3)27-21)16-25-23(24-14-13-19-12-9-15-30-19)26-17(2)18-10-7-6-8-11-18/h6-12,15,17H,5,13-14,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine has a molecular weight of 409.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110051696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).