1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine

C22H29N5O — CID 110051794

IUPAC1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCC(C)N/C(=N/Cc1cn(C)nc1-c1ccccc1)NCCc1ccco1
InChIInChI=1S/C22H29N5O/c1-4-17(2)25-22(23-13-12-20-11-8-14-28-20)24-15-19-16-27(3)26-21(19)18-9-6-5-7-10-18/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyBNFARFSAZDAOEB-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.76
Rot. Bonds8

About 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 110051794) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID110051794
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCC(C)N/C(=N/Cc1cn(C)nc1-c1ccccc1)NCCc1ccco1
InChIInChI=1S/C22H29N5O/c1-4-17(2)25-22(23-13-12-20-11-8-14-28-20)24-15-19-16-27(3)26-21(19)18-9-6-5-7-10-18/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyBNFARFSAZDAOEB-UHFFFAOYSA-N
XLogP3.76
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.76
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-(furan-2-ylmethyl)guanidine
CID 111491446
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 110051686
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 110051312
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
1-butan-2-yl-2-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842327
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058444
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052013

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine (CID 110051794) is 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine is CCC(C)N/C(=N/Cc1cn(C)nc1-c1ccccc1)NCCc1ccco1.
What is the InChIKey of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is BNFARFSAZDAOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-4-17(2)25-22(23-13-12-20-11-8-14-28-20)24-15-19-16-27(3)26-21(19)18-9-6-5-7-10-18/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of 3.76, 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-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).