2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide

C20H34N4O2 — CID 109493117

IUPAC2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H34N4O2/c1-6-12-22-18(26)14-24-19(21-7-2)23-13-17(25)15-8-10-16(11-9-15)20(3,4)5/h8-11,17,25H,6-7,12-14H2,1-5H3,(H,22,26)(H2,21,23,24)
InChIKeyAANOEPIJENQBGN-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.10
Rot. Bonds8

About 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide

2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide (PubChem CID 109493117) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
PubChem CID109493117
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H34N4O2/c1-6-12-22-18(26)14-24-19(21-7-2)23-13-17(25)15-8-10-16(11-9-15)20(3,4)5/h8-11,17,25H,6-7,12-14H2,1-5H3,(H,22,26)(H2,21,23,24)
InChIKeyAANOEPIJENQBGN-UHFFFAOYSA-N
XLogP2.10
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
CID 109493067
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethylurea
CID 111422305
2-[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109493774
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 109493147
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 109492874
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 109493242
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109492907
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-propylacetamide
CID 111678856
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493273
N-tert-butyl-2-[[ethylamino-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methylidene]amino]acetamide
CID 111767695

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide (CID 109493117) is 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\NCC)NCC(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The InChIKey is AANOEPIJENQBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-6-12-22-18(26)14-24-19(21-7-2)23-13-17(25)15-8-10-16(11-9-15)20(3,4)5/h8-11,17,25H,6-7,12-14H2,1-5H3,(H,22,26)(H2,21,23,24).
What are the key properties of 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide has a molecular weight of 362.52 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 109493117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).