2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C21H29IN4O — CID 111598079

IUPAC2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCC(C)C(C/N=C(\N)NC1CCOc2ccccc21)Nc1ccccc1.I
InChIInChI=1S/C21H28N4O.HI/c1-15(2)19(24-16-8-4-3-5-9-16)14-23-21(22)25-18-12-13-26-20-11-7-6-10-17(18)20;/h3-11,15,18-19,24H,12-14H2,1-2H3,(H3,22,23,25);1H
InChIKeyRUPCJRISNLBDCB-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.17
Rot. Bonds6

About 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111598079) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111598079
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCC(C)C(C/N=C(\N)NC1CCOc2ccccc21)Nc1ccccc1.I
InChIInChI=1S/C21H28N4O.HI/c1-15(2)19(24-16-8-4-3-5-9-16)14-23-21(22)25-18-12-13-26-20-11-7-6-10-17(18)20;/h3-11,15,18-19,24H,12-14H2,1-2H3,(H3,22,23,25);1H
InChIKeyRUPCJRISNLBDCB-UHFFFAOYSA-N
XLogP4.17
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.17
H-Bond Donors ≤ 53
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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111820683
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111598659
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111820684
ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111599175
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
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-fluorophenoxy)propyl]guanidine
CID 111820274
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111599208
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111599216

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111598079) is 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is CC(C)C(C/N=C(\N)NC1CCOc2ccccc21)Nc1ccccc1.I.
What is the InChIKey of 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is RUPCJRISNLBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-15(2)19(24-16-8-4-3-5-9-16)14-23-21(22)25-18-12-13-26-20-11-7-6-10-17(18)20;/h3-11,15,18-19,24H,12-14H2,1-2H3,(H3,22,23,25);1H.
What are the key properties of 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111598079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).