2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide

C17H35IN6O2 — CID 111382697

IUPAC2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H34N6O2.HI/c1-6-18-16(20-13-15(25)21-17(3,4)5)19-7-8-22-9-11-23(12-10-22)14(2)24;/h6-13H2,1-5H3,(H,21,25)(H2,18,19,20);1H
InChIKeyYZUHSFLKXKDVSB-UHFFFAOYSA-N
MW482.41 g/mol
LogP0.24
Rot. Bonds6

About 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide

2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111382697) has the molecular formula C17H35IN6O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111382697
Molecular FormulaC17H35IN6O2
Molecular Weight482.41 g/mol
Exact Mass482.19
IUPAC Name2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H34N6O2.HI/c1-6-18-16(20-13-15(25)21-17(3,4)5)19-7-8-22-9-11-23(12-10-22)14(2)24;/h6-13H2,1-5H3,(H,21,25)(H2,18,19,20);1H
InChIKeyYZUHSFLKXKDVSB-UHFFFAOYSA-N
XLogP0.24
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 50.24
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'}

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Related Compounds

N-tert-butyl-2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111187528
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110972314
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 110972315
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 110963225
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890795
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
N-tert-butyl-2-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]acetamide
CID 111366235
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977400
1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111383223
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide (CID 111382697) is 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is YZUHSFLKXKDVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O2.HI/c1-6-18-16(20-13-15(25)21-17(3,4)5)19-7-8-22-9-11-23(12-10-22)14(2)24;/h6-13H2,1-5H3,(H,21,25)(H2,18,19,20);1H.
What are the key properties of 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111382697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).