3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide

C17H31N5O2 — CID 111675590

IUPAC3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(C)(C)C(N)=O
InChIInChI=1S/C17H31N5O2/c1-6-12(7-2)14-9-13(24-22-14)10-20-16(19-8-3)21-11-17(4,5)15(18)23/h9,12H,6-8,10-11H2,1-5H3,(H2,18,23)(H2,19,20,21)
InChIKeyUEZNPNDPXUKAAU-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.14
Rot. Bonds9

About 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide

3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide (PubChem CID 111675590) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
PubChem CID111675590
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(C)(C)C(N)=O
InChIInChI=1S/C17H31N5O2/c1-6-12(7-2)14-9-13(24-22-14)10-20-16(19-8-3)21-11-17(4,5)15(18)23/h9,12H,6-8,10-11H2,1-5H3,(H2,18,23)(H2,19,20,21)
InChIKeyUEZNPNDPXUKAAU-UHFFFAOYSA-N
XLogP2.14
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304
2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111674844
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111675293
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111675835
1-cyclohexyl-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493170
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675702
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111675902

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide (CID 111675590) is 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(C)(C)C(N)=O.
What is the InChIKey of 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
The InChIKey is UEZNPNDPXUKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-6-12(7-2)14-9-13(24-22-14)10-20-16(19-8-3)21-11-17(4,5)15(18)23/h9,12H,6-8,10-11H2,1-5H3,(H2,18,23)(H2,19,20,21).
What are the key properties of 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide?
3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide has a molecular weight of 337.47 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111675590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).