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

C19H27N5O2 — CID 111595290

IUPAC3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H27N5O2/c1-5-21-18(23-10-13-7-6-8-14(9-13)17(20)25)24-12-16-22-11-15(26-16)19(2,3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,20,25)(H2,21,23,24)
InChIKeyAPUMRQVJGNQKAI-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.33
Rot. Bonds6

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

3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111595290) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID111595290
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H27N5O2/c1-5-21-18(23-10-13-7-6-8-14(9-13)17(20)25)24-12-16-22-11-15(26-16)19(2,3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,20,25)(H2,21,23,24)
InChIKeyAPUMRQVJGNQKAI-UHFFFAOYSA-N
XLogP2.33
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.33
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

3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111594667
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111592475
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111594518
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine
CID 111593838
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
N-[4-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111593823
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111594878
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide (CID 111595290) is 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is APUMRQVJGNQKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-21-18(23-10-13-7-6-8-14(9-13)17(20)25)24-12-16-22-11-15(26-16)19(2,3)4/h6-9,11H,5,10,12H2,1-4H3,(H2,20,25)(H2,21,23,24).
What are the key properties of 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide?
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 357.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111595290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).