1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C25H40N6O — CID 111676280

IUPAC1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(CN3CCN(CC)CC3)cc2)on1
InChIInChI=1S/C25H40N6O/c1-5-22(6-2)24-16-23(32-29-24)18-28-25(26-4)27-17-20-8-10-21(11-9-20)19-31-14-12-30(7-3)13-15-31/h8-11,16,22H,5-7,12-15,17-19H2,1-4H3,(H2,26,27,28)
InChIKeyPAONRBZRTHZSBU-UHFFFAOYSA-N
MW440.64 g/mol
LogP3.58
Rot. Bonds10

About 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111676280) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111676280
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(CN3CCN(CC)CC3)cc2)on1
InChIInChI=1S/C25H40N6O/c1-5-22(6-2)24-16-23(32-29-24)18-28-25(26-4)27-17-20-8-10-21(11-9-20)19-31-14-12-30(7-3)13-15-31/h8-11,16,22H,5-7,12-15,17-19H2,1-4H3,(H2,26,27,28)
InChIKeyPAONRBZRTHZSBU-UHFFFAOYSA-N
XLogP3.58
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.58
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-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675789
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111675745
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676245
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674686
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111676395
N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111675929
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675218
methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111675753
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675258
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675937
1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111676446

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111676280) is 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(CN3CCN(CC)CC3)cc2)on1.
What is the InChIKey of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is PAONRBZRTHZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O/c1-5-22(6-2)24-16-23(32-29-24)18-28-25(26-4)27-17-20-8-10-21(11-9-20)19-31-14-12-30(7-3)13-15-31/h8-11,16,22H,5-7,12-15,17-19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 440.64 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111676280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).