2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide

C23H36N6O2 — CID 111593085

IUPAC2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C23H36N6O2/c1-23(2,3)19-15-25-20(31-19)16-26-22(27-17-21(30)28(4)5)24-13-10-14-29(6)18-11-8-7-9-12-18/h7-9,11-12,15H,10,13-14,16-17H2,1-6H3,(H2,24,26,27)
InChIKeyRQYTZIKTNYLTIC-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.62
Rot. Bonds9

About 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111593085) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111593085
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C23H36N6O2/c1-23(2,3)19-15-25-20(31-19)16-26-22(27-17-21(30)28(4)5)24-13-10-14-29(6)18-11-8-7-9-12-18/h7-9,11-12,15H,10,13-14,16-17H2,1-6H3,(H2,24,26,27)
InChIKeyRQYTZIKTNYLTIC-UHFFFAOYSA-N
XLogP2.62
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363972
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111593196
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111517396
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111517395
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110045846
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111366460
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691

Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111593085) is 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is RQYTZIKTNYLTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-23(2,3)19-15-25-20(31-19)16-26-22(27-17-21(30)28(4)5)24-13-10-14-29(6)18-11-8-7-9-12-18/h7-9,11-12,15H,10,13-14,16-17H2,1-6H3,(H2,24,26,27).
What are the key properties of 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 428.58 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111593085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).