cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide

C19H28IN3O3 — CID 111810885

IUPACcyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
SMILESI.N/C(=N\CCCC(=O)OC1CCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C19H27N3O3.HI/c20-19(21-12-5-10-18(23)25-14-6-1-2-7-14)22-16-11-13-24-17-9-4-3-8-15(16)17;/h3-4,8-9,14,16H,1-2,5-7,10-13H2,(H3,20,21,22);1H
InChIKeyVWFSLLUYLHAPFZ-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.30
Rot. Bonds6

About cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide

cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 111810885) has the molecular formula C19H28IN3O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID111810885
Molecular FormulaC19H28IN3O3
Molecular Weight473.36 g/mol
Exact Mass473.12
IUPAC Namecyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
SMILESI.N/C(=N\CCCC(=O)OC1CCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C19H27N3O3.HI/c20-19(21-12-5-10-18(23)25-14-6-1-2-7-14)22-16-11-13-24-17-9-4-3-8-15(16)17;/h3-4,8-9,14,16H,1-2,5-7,10-13H2,(H3,20,21,22);1H
InChIKeyVWFSLLUYLHAPFZ-UHFFFAOYSA-N
XLogP3.30
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018676
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]guanidine;hydroiodide
CID 111599933

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide (CID 111810885) is cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide is I.N/C(=N\CCCC(=O)OC1CCCC1)NC1CCOc2ccccc21.
What is the InChIKey of cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is VWFSLLUYLHAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.HI/c20-19(21-12-5-10-18(23)25-14-6-1-2-7-14)22-16-11-13-24-17-9-4-3-8-15(16)17;/h3-4,8-9,14,16H,1-2,5-7,10-13H2,(H3,20,21,22);1H.
What are the key properties of cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide?
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111810885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).