2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide

C21H41IN4O2 — CID 111623207

IUPAC2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C21H40N4O2.HI/c1-5-22-20(24-15-18(26)25-17-11-7-6-8-12-17)23-14-16-10-9-13-27-19(16)21(2,3)4;/h16-17,19H,5-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyLHCAIBKLSZDUGW-UHFFFAOYSA-N
MW508.49 g/mol
LogP3.45
Rot. Bonds6

About 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide

2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 111623207) has the molecular formula C21H41IN4O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID111623207
Molecular FormulaC21H41IN4O2
Molecular Weight508.49 g/mol
Exact Mass508.23
IUPAC Name2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C21H40N4O2.HI/c1-5-22-20(24-15-18(26)25-17-11-7-6-8-12-17)23-14-16-10-9-13-27-19(16)21(2,3)4;/h16-17,19H,5-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyLHCAIBKLSZDUGW-UHFFFAOYSA-N
XLogP3.45
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111624445
N-cyclohexyl-2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111868426
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
N-cyclohexyl-2-[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]acetamide
CID 111605945
N-cyclohexyl-2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 109431554
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
N-cyclohexyl-2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
CID 111408961
N-cyclohexyl-2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111321279
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111622890
N-cyclohexyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110940777

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide (CID 111623207) is 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CCCCC1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is LHCAIBKLSZDUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2.HI/c1-5-22-20(24-15-18(26)25-17-11-7-6-8-12-17)23-14-16-10-9-13-27-19(16)21(2,3)4;/h16-17,19H,5-15H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 508.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 111623207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).