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

C20H29N5O2 — CID 111674790

IUPAC4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C20H29N5O2/c1-4-15(5-2)18-11-17(27-25-18)13-24-20(22-6-3)23-12-14-7-9-16(10-8-14)19(21)26/h7-11,15H,4-6,12-13H2,1-3H3,(H2,21,26)(H2,22,23,24)
InChIKeyKVQUJAOWFDWJKF-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.93
Rot. Bonds9

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

4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111674790) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111674790
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C20H29N5O2/c1-4-15(5-2)18-11-17(27-25-18)13-24-20(22-6-3)23-12-14-7-9-16(10-8-14)19(21)26/h7-11,15H,4-6,12-13H2,1-3H3,(H2,21,26)(H2,22,23,24)
InChIKeyKVQUJAOWFDWJKF-UHFFFAOYSA-N
XLogP2.93
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.93
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
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111675902
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
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675708
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
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111676583
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111676114

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide (CID 111674790) is 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is KVQUJAOWFDWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-4-15(5-2)18-11-17(27-25-18)13-24-20(22-6-3)23-12-14-7-9-16(10-8-14)19(21)26/h7-11,15H,4-6,12-13H2,1-3H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide?
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 371.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111674790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).