2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H32FIN4O2 — CID 111497766

IUPAC2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NC1CCCCC1)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H31FN4O2.HI/c1-15(27-18-11-9-16(21)10-12-18)13-22-20(23-14-19(26)25(2)3)24-17-7-5-4-6-8-17;/h9-12,15,17H,4-8,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyXZGKVXXWUVPJJX-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.17
Rot. Bonds7

About 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111497766) has the molecular formula C20H32FIN4O2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111497766
Molecular FormulaC20H32FIN4O2
Molecular Weight506.40 g/mol
Exact Mass506.16
IUPAC Name2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NC1CCCCC1)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H31FN4O2.HI/c1-15(27-18-11-9-16(21)10-12-18)13-22-20(23-14-19(26)25(2)3)24-17-7-5-4-6-8-17;/h9-12,15,17H,4-8,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyXZGKVXXWUVPJJX-UHFFFAOYSA-N
XLogP3.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.17
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-[[(cyclohexylamino)-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111502471
2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111980066
2-[[(cyclohexylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110034585
2-[[[2-(4-fluorophenoxy)propylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544979
2-[[(cyclopentylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110036519
N-cyclopropyl-2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]acetamide
CID 111678470
2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841665
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
2-[[ethylamino-[2-(4-methoxyphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111788641
2-[[(cyclohexylamino)-[2-[(4-methoxyphenyl)methoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034687

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111497766) is 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(CN/C(=N\CC(=O)N(C)C)NC1CCCCC1)Oc1ccc(F)cc1.I.
What is the InChIKey of 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XZGKVXXWUVPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2.HI/c1-15(27-18-11-9-16(21)10-12-18)13-22-20(23-14-19(26)25(2)3)24-17-7-5-4-6-8-17;/h9-12,15,17H,4-8,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111497766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).