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

C22H34N6O — CID 111553855

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCc2coc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H34N6O/c1-4-27-10-12-28(13-11-27)16-18(2)14-24-22(23-3)25-15-20-17-29-21(26-20)19-8-6-5-7-9-19/h5-9,17-18H,4,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyNGDOACDWQQOYPI-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.28
Rot. Bonds8

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

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553855) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553855
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCc2coc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H34N6O/c1-4-27-10-12-28(13-11-27)16-18(2)14-24-22(23-3)25-15-20-17-29-21(26-20)19-8-6-5-7-9-19/h5-9,17-18H,4,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyNGDOACDWQQOYPI-UHFFFAOYSA-N
XLogP2.28
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.28
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-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552062
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552707
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553085
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981211
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552737
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957096
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552118

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553855) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN1CCN(CC(C)CN/C(=N/C)NCc2coc(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is NGDOACDWQQOYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-4-27-10-12-28(13-11-27)16-18(2)14-24-22(23-3)25-15-20-17-29-21(26-20)19-8-6-5-7-9-19/h5-9,17-18H,4,10-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).