2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide

C16H33IN4O2 — CID 111398236

IUPAC2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCCCOC1CCCCC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-3-17-15(21)13-20-16(18-4-2)19-11-8-12-22-14-9-6-5-7-10-14;/h14H,3-13H2,1-2H3,(H,17,21)(H2,18,19,20);1H
InChIKeyJOZULIOWVFHDIO-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.04
Rot. Bonds9

About 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide

2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111398236) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
PubChem CID111398236
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Name2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCCCOC1CCCCC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-3-17-15(21)13-20-16(18-4-2)19-11-8-12-22-14-9-6-5-7-10-14;/h14H,3-13H2,1-2H3,(H,17,21)(H2,18,19,20);1H
InChIKeyJOZULIOWVFHDIO-UHFFFAOYSA-N
XLogP2.04
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
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-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
N-tert-butyl-2-[[(4-cycloheptyloxybutylamino)-(ethylamino)methylidene]amino]acetamide
CID 111767793
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
CID 111398372
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111398169
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576026
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111576020
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111965836
N-tert-butyl-2-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]acetamide
CID 111667194
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide (CID 111398236) is 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide is CCNC(=O)C/N=C(\NCC)NCCCOC1CCCCC1.I.
What is the InChIKey of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is JOZULIOWVFHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-3-17-15(21)13-20-16(18-4-2)19-11-8-12-22-14-9-6-5-7-10-14;/h14H,3-13H2,1-2H3,(H,17,21)(H2,18,19,20);1H.
What are the key properties of 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide?
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111398236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).