N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide

C21H31N5O2 — CID 111586329

IUPACN-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C21H31N5O2/c1-5-22-21(23-13-18-12-19(16(3)4)25-28-18)24-14-20(27)26(6-2)15-17-10-8-7-9-11-17/h7-12,16H,5-6,13-15H2,1-4H3,(H2,22,23,24)
InChIKeyRDZQBHUHXPXSEB-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.90
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide

N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide (PubChem CID 111586329) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
PubChem CID111586329
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C21H31N5O2/c1-5-22-21(23-13-18-12-19(16(3)4)25-28-18)24-14-20(27)26(6-2)15-17-10-8-7-9-11-17/h7-12,16H,5-6,13-15H2,1-4H3,(H2,22,23,24)
InChIKeyRDZQBHUHXPXSEB-UHFFFAOYSA-N
XLogP2.90
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.90
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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
N-tert-butyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111584064
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111676114
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111585956
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584523
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587
N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110939561
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904893

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide (CID 111586329) is N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCc1cc(C(C)C)no1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide?
The InChIKey is RDZQBHUHXPXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-5-22-21(23-13-18-12-19(16(3)4)25-28-18)24-14-20(27)26(6-2)15-17-10-8-7-9-11-17/h7-12,16H,5-6,13-15H2,1-4H3,(H2,22,23,24).
What are the key properties of N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide?
N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide has a molecular weight of 385.51 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111586329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).