2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide

C22H33N5O2 — CID 111676114

IUPAC2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C22H33N5O2/c1-4-18(5-2)20-14-19(29-27-20)15-25-22(23-6-3)26-16-21(28)24-13-12-17-10-8-7-9-11-17/h7-11,14,18H,4-6,12-13,15-16H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeySTCMYSZUGHEGJJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.99
Rot. Bonds11

About 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide

2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111676114) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
PubChem CID111676114
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C22H33N5O2/c1-4-18(5-2)20-14-19(29-27-20)15-25-22(23-6-3)26-16-21(28)24-13-12-17-10-8-7-9-11-17/h7-11,14,18H,4-6,12-13,15-16H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeySTCMYSZUGHEGJJ-UHFFFAOYSA-N
XLogP2.99
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.99
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

2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111674749
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111675649
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111676566
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674812
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111519024
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676329

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide (CID 111676114) is 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is STCMYSZUGHEGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-4-18(5-2)20-14-19(29-27-20)15-25-22(23-6-3)26-16-21(28)24-13-12-17-10-8-7-9-11-17/h7-11,14,18H,4-6,12-13,15-16H2,1-3H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide?
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111676114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).