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

C23H35N5O2 — CID 111676566

IUPAC3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCc2cc(C(CC)CC)no2)c1
InChIInChI=1S/C23H35N5O2/c1-5-12-25-22(29)19-11-9-10-17(13-19)15-26-23(24-8-4)27-16-20-14-21(28-30-20)18(6-2)7-3/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3,(H,25,29)(H2,24,26,27)
InChIKeyGRHYRUSQYSANAP-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.97
Rot. Bonds11

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

3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111676566) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111676566
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCc2cc(C(CC)CC)no2)c1
InChIInChI=1S/C23H35N5O2/c1-5-12-25-22(29)19-11-9-10-17(13-19)15-26-23(24-8-4)27-16-20-14-21(28-30-20)18(6-2)7-3/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3,(H,25,29)(H2,24,26,27)
InChIKeyGRHYRUSQYSANAP-UHFFFAOYSA-N
XLogP3.97
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.97
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-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111675902
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675708
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111676312
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111676114
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675641
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-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide (CID 111676566) is 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCc2cc(C(CC)CC)no2)c1.
What is the InChIKey of 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is GRHYRUSQYSANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-5-12-25-22(29)19-11-9-10-17(13-19)15-26-23(24-8-4)27-16-20-14-21(28-30-20)18(6-2)7-3/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3,(H,25,29)(H2,24,26,27).
What are the key properties of 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 413.57 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111676566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).