1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H32IN5O — CID 111598659

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN1CCN(C(C)C/N=C(\N)NC2CCOc3ccccc32)CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-23-9-11-24(12-10-23)15(2)14-21-19(20)22-17-8-13-25-18-7-5-4-6-16(17)18;/h4-7,15,17H,3,8-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyAKROKISXWKAFGQ-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.06
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111598659) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111598659
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN1CCN(C(C)C/N=C(\N)NC2CCOc3ccccc32)CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-23-9-11-24(12-10-23)15(2)14-21-19(20)22-17-8-13-25-18-7-5-4-6-16(17)18;/h4-7,15,17H,3,8-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyAKROKISXWKAFGQ-UHFFFAOYSA-N
XLogP2.06
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111599208
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
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine
CID 111599082
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111597591
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111599175
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111598659) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN1CCN(C(C)C/N=C(\N)NC2CCOc3ccccc32)CC1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is AKROKISXWKAFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-3-23-9-11-24(12-10-23)15(2)14-21-19(20)22-17-8-13-25-18-7-5-4-6-16(17)18;/h4-7,15,17H,3,8-14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111598659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).