1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C21H30N6O2 — CID 111587061

IUPAC1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C21H30N6O2/c1-4-22-21(25-13-18-11-19(15(2)3)26-29-18)24-12-16-5-7-17(8-6-16)27-10-9-23-20(28)14-27/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyVRUPQTUOEZOOBU-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.99
Rot. Bonds7

About 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111587061) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111587061
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C21H30N6O2/c1-4-22-21(25-13-18-11-19(15(2)3)26-29-18)24-12-16-5-7-17(8-6-16)27-10-9-23-20(28)14-27/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyVRUPQTUOEZOOBU-UHFFFAOYSA-N
XLogP1.99
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585235
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111523274
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111892763
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587383
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111587423
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552283

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111587061) is 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is VRUPQTUOEZOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-4-22-21(25-13-18-11-19(15(2)3)26-29-18)24-12-16-5-7-17(8-6-16)27-10-9-23-20(28)14-27/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H,23,28)(H2,22,24,25).
What are the key properties of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 398.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).