2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN4O2 — CID 111861499

IUPAC2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1CCN/C(=N/CC(=O)N(C)C)NCC1CCCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-25(2)20(26)16-24-21(23-15-17-9-5-4-6-10-17)22-14-13-18-11-7-8-12-19(18)27-3;/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyXEYXLYWMVCAUNW-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.06
Rot. Bonds8

About 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111861499) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111861499
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1CCN/C(=N/CC(=O)N(C)C)NCC1CCCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-25(2)20(26)16-24-21(23-15-17-9-5-4-6-10-17)22-14-13-18-11-7-8-12-19(18)27-3;/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyXEYXLYWMVCAUNW-UHFFFAOYSA-N
XLogP3.06
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[(cyclopentylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841832
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[[2-(2-methoxyphenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907152
2-[[[2-(2-methoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861496
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036418
2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046433
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
2-[[(cyclohexylmethylamino)-(2,3-dihydro-1-benzofuran-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863229
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035066

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111861499) is 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccccc1CCN/C(=N/CC(=O)N(C)C)NCC1CCCCC1.I.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XEYXLYWMVCAUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-25(2)20(26)16-24-21(23-15-17-9-5-4-6-10-17)22-14-13-18-11-7-8-12-19(18)27-3;/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111861499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).