2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C19H24IN5O2 — CID 109428672

IUPAC2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCc2nc(C)c(C)o2)c1.I
InChIInChI=1S/C19H23N5O2.HI/c1-5-15-8-7-9-16(10-15)24-17(25)11-21-19(20-6-2)22-12-18-23-13(3)14(4)26-18;/h1,7-10H,6,11-12H2,2-4H3,(H,24,25)(H2,20,21,22);1H
InChIKeyUPLZLOWIUZZRDI-UHFFFAOYSA-N
MW481.34 g/mol
LogP2.58
Rot. Bonds6

About 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 109428672) has the molecular formula C19H24IN5O2 and a molecular weight of 481.34 g/mol. Its IUPAC name is 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID109428672
Molecular FormulaC19H24IN5O2
Molecular Weight481.34 g/mol
Exact Mass481.10
IUPAC Name2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCc2nc(C)c(C)o2)c1.I
InChIInChI=1S/C19H23N5O2.HI/c1-5-15-8-7-9-16(10-15)24-17(25)11-21-19(20-6-2)22-12-18-23-13(3)14(4)26-18;/h1,7-10H,6,11-12H2,2-4H3,(H,24,25)(H2,20,21,22);1H
InChIKeyUPLZLOWIUZZRDI-UHFFFAOYSA-N
XLogP2.58
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 109430548
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111932405
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109430428
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111622890
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111930361
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 109428672) is 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCc2nc(C)c(C)o2)c1.I.
What is the InChIKey of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is UPLZLOWIUZZRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.HI/c1-5-15-8-7-9-16(10-15)24-17(25)11-21-19(20-6-2)22-12-18-23-13(3)14(4)26-18;/h1,7-10H,6,11-12H2,2-4H3,(H,24,25)(H2,20,21,22);1H.
What are the key properties of 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 481.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 109428672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).