1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine

C22H35N5O2 — CID 110058058

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
SMILESCc1nn(C)c(C)c1CC(C)N/C(=N/CC1CCCCO1)NCCc1ccco1
InChIInChI=1S/C22H35N5O2/c1-16(14-21-17(2)26-27(4)18(21)3)25-22(23-11-10-19-9-7-13-28-19)24-15-20-8-5-6-12-29-20/h7,9,13,16,20H,5-6,8,10-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyBPPABDKNOGYBNZ-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.91
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine (PubChem CID 110058058) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
PubChem CID110058058
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
SMILESCc1nn(C)c(C)c1CC(C)N/C(=N/CC1CCCCO1)NCCc1ccco1
InChIInChI=1S/C22H35N5O2/c1-16(14-21-17(2)26-27(4)18(21)3)25-22(23-11-10-19-9-7-13-28-19)24-15-20-8-5-6-12-29-20/h7,9,13,16,20H,5-6,8,10-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyBPPABDKNOGYBNZ-UHFFFAOYSA-N
XLogP2.91
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.91
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-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058027
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058035
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058046
2-[[[2-(furan-2-yl)ethylamino]-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110058024
1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
CID 110050768
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050425
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058022
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 110053534
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine (CID 110058058) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine is Cc1nn(C)c(C)c1CC(C)N/C(=N/CC1CCCCO1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The InChIKey is BPPABDKNOGYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-16(14-21-17(2)26-27(4)18(21)3)25-22(23-11-10-19-9-7-13-28-19)24-15-20-8-5-6-12-29-20/h7,9,13,16,20H,5-6,8,10-12,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 2.91, 8 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-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine is sourced from PubChem (CID 110058058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).