2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H37IN4O2 — CID 111751590

IUPAC2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOC1CCCCC1)NCCc1ccccc1.I
InChIInChI=1S/C22H36N4O2.HI/c1-26(2)21(27)18-25-22(24-16-14-19-10-5-3-6-11-19)23-15-9-17-28-20-12-7-4-8-13-20;/h3,5-6,10-11,20H,4,7-9,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNFBDJLFEBXAUCS-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.21
Rot. Bonds10

About 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111751590) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111751590
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOC1CCCCC1)NCCc1ccccc1.I
InChIInChI=1S/C22H36N4O2.HI/c1-26(2)21(27)18-25-22(24-16-14-19-10-5-3-6-11-19)23-15-9-17-28-20-12-7-4-8-13-20;/h3,5-6,10-11,20H,4,7-9,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNFBDJLFEBXAUCS-UHFFFAOYSA-N
XLogP3.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652
2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545914
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[butylamino-(2-cycloheptyloxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111576341
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110035262
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576026

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111751590) is 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCOC1CCCCC1)NCCc1ccccc1.I.
What is the InChIKey of 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NFBDJLFEBXAUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-26(2)21(27)18-25-22(24-16-14-19-10-5-3-6-11-19)23-15-9-17-28-20-12-7-4-8-13-20;/h3,5-6,10-11,20H,4,7-9,12-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111751590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).