2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H37IN4O2 — CID 111545914

IUPAC2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCOC1CCCCC1)c1ccccc1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18(19-11-6-4-7-12-19)25-22(24-17-21(27)26(2)3)23-15-10-16-28-20-13-8-5-9-14-20;/h4,6-7,11-12,18,20H,5,8-10,13-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyDDJFRWDGIMOYFF-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.73
Rot. Bonds9

About 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545914) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111545914
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCOC1CCCCC1)c1ccccc1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18(19-11-6-4-7-12-19)25-22(24-17-21(27)26(2)3)23-15-10-16-28-20-13-8-5-9-14-20;/h4,6-7,11-12,18,20H,5,8-10,13-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyDDJFRWDGIMOYFF-UHFFFAOYSA-N
XLogP3.73
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.73
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

N,N-dimethyl-2-[[[3-(2-methylpropoxy)propylamino]-(1-phenylethylamino)methylidene]amino]acetamide
CID 111545863
2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751590
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111545662
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide
CID 111545909
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
2-[[[2-(cyclohexen-1-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541129
2-[[butylamino-(2-cycloheptyloxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111576341
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576026
N-(3-cyclohexyloxypropyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 60500381
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545914) is 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N/CC(=O)N(C)C)NCCCOC1CCCCC1)c1ccccc1.I.
What is the InChIKey of 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DDJFRWDGIMOYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-18(19-11-6-4-7-12-19)25-22(24-17-21(27)26(2)3)23-15-10-16-28-20-13-8-5-9-14-20;/h4,6-7,11-12,18,20H,5,8-10,13-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).