1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide

C16H21IN6O — CID 119140787

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCNc1cnccn1)NC1CCOc2ccccc21
InChIInChI=1S/C16H20N6O.HI/c17-16(21-9-8-20-15-11-18-6-7-19-15)22-13-5-10-23-14-4-2-1-3-12(13)14;/h1-4,6-7,11,13H,5,8-10H2,(H,19,20)(H3,17,21,22);1H
InChIKeyKXDWMQXXOCVUMV-UHFFFAOYSA-N
MW440.29 g/mol
LogP1.93
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 119140787) has the molecular formula C16H21IN6O and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID119140787
Molecular FormulaC16H21IN6O
Molecular Weight440.29 g/mol
Exact Mass440.08
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCNc1cnccn1)NC1CCOc2ccccc21
InChIInChI=1S/C16H20N6O.HI/c17-16(21-9-8-20-15-11-18-6-7-19-15)22-13-5-10-23-14-4-2-1-3-12(13)14;/h1-4,6-7,11,13H,5,8-10H2,(H,19,20)(H3,17,21,22);1H
InChIKeyKXDWMQXXOCVUMV-UHFFFAOYSA-N
XLogP1.93
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119140884
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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-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrazin-2-amine
CID 94158654
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
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-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817234
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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 119148401

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide (CID 119140787) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide is I.N/C(=N\CCNc1cnccn1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is KXDWMQXXOCVUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.HI/c17-16(21-9-8-20-15-11-18-6-7-19-15)22-13-5-10-23-14-4-2-1-3-12(13)14;/h1-4,6-7,11,13H,5,8-10H2,(H,19,20)(H3,17,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 440.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119140787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).