N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide

C22H33N5O2 — CID 111676154

IUPACN-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCc2cc(C(CC)CC)no2)cc1
InChIInChI=1S/C22H33N5O2/c1-5-17(6-2)20-13-19(29-27-20)15-26-22(24-8-4)25-14-16-9-11-18(12-10-16)21(28)23-7-3/h9-13,17H,5-8,14-15H2,1-4H3,(H,23,28)(H2,24,25,26)
InChIKeyJUYWCLUOMDROJW-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.58
Rot. Bonds10

About N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide

N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111676154) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111676154
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCc2cc(C(CC)CC)no2)cc1
InChIInChI=1S/C22H33N5O2/c1-5-17(6-2)20-13-19(29-27-20)15-26-22(24-8-4)25-14-16-9-11-18(12-10-16)21(28)23-7-3/h9-13,17H,5-8,14-15H2,1-4H3,(H,23,28)(H2,24,25,26)
InChIKeyJUYWCLUOMDROJW-UHFFFAOYSA-N
XLogP3.58
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.58
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

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
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675641
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111676566
4-(aminomethyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 119335443
4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111675293
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675708
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111676114
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676364
N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111585572
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide (CID 111676154) is N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1ccc(C/N=C(\NCC)NCc2cc(C(CC)CC)no2)cc1.
What is the InChIKey of N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is JUYWCLUOMDROJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-17(6-2)20-13-19(29-27-20)15-26-22(24-8-4)25-14-16-9-11-18(12-10-16)21(28)23-7-3/h9-13,17H,5-8,14-15H2,1-4H3,(H,23,28)(H2,24,25,26).
What are the key properties of N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111676154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).