3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide

C25H31N5O2 — CID 111590273

IUPAC3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCc2coc(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C25H31N5O2/c1-4-13-27-23(31)21-8-6-7-19(14-21)15-28-25(26-5-2)29-16-22-17-32-24(30-22)20-11-9-18(3)10-12-20/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyDOPDEUIXTNTHTF-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.05
Rot. Bonds9

About 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111590273) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111590273
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCc2coc(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C25H31N5O2/c1-4-13-27-23(31)21-8-6-7-19(14-21)15-28-25(26-5-2)29-16-22-17-32-24(30-22)20-11-9-18(3)10-12-20/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyDOPDEUIXTNTHTF-UHFFFAOYSA-N
XLogP4.05
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.05
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

N-ethyl-3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111591181
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111591321
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591396
N-butan-2-yl-3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111591565
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111676566
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111590517

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide (CID 111590273) is 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCc2coc(-c3ccc(C)cc3)n2)c1.
What is the InChIKey of 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is DOPDEUIXTNTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-4-13-27-23(31)21-8-6-7-19(14-21)15-28-25(26-5-2)29-16-22-17-32-24(30-22)20-11-9-18(3)10-12-20/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111590273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).