N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide

C23H40N6O — CID 111383323

IUPACN-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H40N6O/c1-5-24-22(26-19-21(30)27-23(2,3)4)25-13-9-10-14-28-15-17-29(18-16-28)20-11-7-6-8-12-20/h6-8,11-12H,5,9-10,13-19H2,1-4H3,(H,27,30)(H2,24,25,26)
InChIKeyWVRXXTMOXLRXHR-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.06
Rot. Bonds9

About N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide

N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide (PubChem CID 111383323) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
PubChem CID111383323
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC NameN-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H40N6O/c1-5-24-22(26-19-21(30)27-23(2,3)4)25-13-9-10-14-28-15-17-29(18-16-28)20-11-7-6-8-12-20/h6-8,11-12H,5,9-10,13-19H2,1-4H3,(H,27,30)(H2,24,25,26)
InChIKeyWVRXXTMOXLRXHR-UHFFFAOYSA-N
XLogP2.06
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111607546
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 110972315
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110972314
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111383223
1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
N-tert-butyl-2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111187528
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111382697
N-tert-butyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111908802

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide (CID 111383323) is N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide?
The InChIKey is WVRXXTMOXLRXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-5-24-22(26-19-21(30)27-23(2,3)4)25-13-9-10-14-28-15-17-29(18-16-28)20-11-7-6-8-12-20/h6-8,11-12H,5,9-10,13-19H2,1-4H3,(H,27,30)(H2,24,25,26).
What are the key properties of N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide has a molecular weight of 416.61 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111383323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).