2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C20H32N4O — CID 110043295

IUPAC2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)c1ccc(CC)cc1
InChIInChI=1S/C20H32N4O/c1-7-13-21-19(22-14-18(25)24(5)6)23-15-20(3,4)17-11-9-16(8-2)10-12-17/h7,9-12H,1,8,13-15H2,2-6H3,(H2,21,22,23)
InChIKeyXGSDRLREGWRQKI-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.34
Rot. Bonds8

About 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043295) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043295
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)c1ccc(CC)cc1
InChIInChI=1S/C20H32N4O/c1-7-13-21-19(22-14-18(25)24(5)6)23-15-20(3,4)17-11-9-16(8-2)10-12-17/h7,9-12H,1,8,13-15H2,2-6H3,(H2,21,22,23)
InChIKeyXGSDRLREGWRQKI-UHFFFAOYSA-N
XLogP2.34
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethylamino-[[2-(4-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364028
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044918
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
2-[[[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365359
2-[[ethylamino-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111839083
2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036998
2-[[ethylamino-[[2-methyl-2-(3-methylphenyl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365322
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111314956
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
2-[[[[2-(3-chlorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365320
2-[[[(2-methoxy-3,3-dimethylbutyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111548401

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043295) is 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)c1ccc(CC)cc1.
What is the InChIKey of 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XGSDRLREGWRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-7-13-21-19(22-14-18(25)24(5)6)23-15-20(3,4)17-11-9-16(8-2)10-12-17/h7,9-12H,1,8,13-15H2,2-6H3,(H2,21,22,23).
What are the key properties of 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 344.50 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).