1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H35N5O — CID 111674804

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C22H35N5O/c1-6-17(7-2)20-14-19(28-26-20)15-24-22(23-8-3)25-16-21(27(4)5)18-12-10-9-11-13-18/h9-14,17,21H,6-8,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyHBYUBRXTCRSVFG-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.94
Rot. Bonds10

About 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111674804) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111674804
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C22H35N5O/c1-6-17(7-2)20-14-19(28-26-20)15-24-22(23-8-3)25-16-21(27(4)5)18-12-10-9-11-13-18/h9-14,17,21H,6-8,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyHBYUBRXTCRSVFG-UHFFFAOYSA-N
XLogP3.94
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.94
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-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586945
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675108
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111674844
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586032
3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111675590
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675210
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111675835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111674804) is 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(c1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is HBYUBRXTCRSVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-6-17(7-2)20-14-19(28-26-20)15-24-22(23-8-3)25-16-21(27(4)5)18-12-10-9-11-13-18/h9-14,17,21H,6-8,15-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 385.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111674804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).