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

C20H33N5O — CID 110058022

IUPAC1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
SMILESCCC(C)N/C(=N\CCc1ccco1)NC(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C20H33N5O/c1-7-14(2)22-20(21-11-10-18-9-8-12-26-18)23-15(3)13-19-16(4)24-25(6)17(19)5/h8-9,12,14-15H,7,10-11,13H2,1-6H3,(H2,21,22,23)
InChIKeyNIXQTBYTXYKAHO-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.14
Rot. Bonds8

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

1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine (PubChem CID 110058022) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
PubChem CID110058022
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
SMILESCCC(C)N/C(=N\CCc1ccco1)NC(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C20H33N5O/c1-7-14(2)22-20(21-11-10-18-9-8-12-26-18)23-15(3)13-19-16(4)24-25(6)17(19)5/h8-9,12,14-15H,7,10-11,13H2,1-6H3,(H2,21,22,23)
InChIKeyNIXQTBYTXYKAHO-UHFFFAOYSA-N
XLogP3.14
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.14
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-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-(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-(2-methylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine;hydroiodide
CID 110058027
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]-2-(oxan-2-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058058
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111493847
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine (CID 110058022) is 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine is CCC(C)N/C(=N\CCc1ccco1)NC(C)Cc1c(C)nn(C)c1C.
What is the InChIKey of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
The InChIKey is NIXQTBYTXYKAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-7-14(2)22-20(21-11-10-18-9-8-12-26-18)23-15(3)13-19-16(4)24-25(6)17(19)5/h8-9,12,14-15H,7,10-11,13H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine?
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine is sourced from PubChem (CID 110058022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).