1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C20H28BrN5O — CID 111954751

IUPAC1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C20H28BrN5O/c1-3-22-19(23-14-18-8-11-25-26(18)2)24-15-20(9-12-27-13-10-20)16-4-6-17(21)7-5-16/h4-8,11H,3,9-10,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyAKOHILGMTQBDME-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.99
Rot. Bonds6

About 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954751) has the molecular formula C20H28BrN5O and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954751
Molecular FormulaC20H28BrN5O
Molecular Weight434.38 g/mol
Exact Mass433.15
IUPAC Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C20H28BrN5O/c1-3-22-19(23-14-18-8-11-25-26(18)2)24-15-20(9-12-27-13-10-20)16-4-6-17(21)7-5-16/h4-8,11H,3,9-10,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyAKOHILGMTQBDME-UHFFFAOYSA-N
XLogP2.99
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954751) is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCC1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is AKOHILGMTQBDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O/c1-3-22-19(23-14-18-8-11-25-26(18)2)24-15-20(9-12-27-13-10-20)16-4-6-17(21)7-5-16/h4-8,11H,3,9-10,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 434.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).