1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C20H26IN5O2 — CID 111598471

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnc1N1CCOCC1)NC1CCOc2ccccc21
InChIInChI=1S/C20H25N5O2.HI/c21-20(24-17-7-11-27-18-6-2-1-5-16(17)18)23-14-15-4-3-8-22-19(15)25-9-12-26-13-10-25;/h1-6,8,17H,7,9-14H2,(H3,21,23,24);1H
InChIKeyRHNYFDVKVXKDQT-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.46
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111598471) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111598471
Molecular FormulaC20H26IN5O2
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnc1N1CCOCC1)NC1CCOc2ccccc21
InChIInChI=1S/C20H25N5O2.HI/c21-20(24-17-7-11-27-18-6-2-1-5-16(17)18)23-14-15-4-3-8-22-19(15)25-9-12-26-13-10-25;/h1-6,8,17H,7,9-14H2,(H3,21,23,24);1H
InChIKeyRHNYFDVKVXKDQT-UHFFFAOYSA-N
XLogP2.46
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopentyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 75534547
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
1-tert-butyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111050854
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 120662503
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111598089
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-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111598486
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111598407
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
CID 120603094
1-butyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050837
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119140713

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111598471) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccnc1N1CCOCC1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is RHNYFDVKVXKDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.HI/c21-20(24-17-7-11-27-18-6-2-1-5-16(17)18)23-14-15-4-3-8-22-19(15)25-9-12-26-13-10-25;/h1-6,8,17H,7,9-14H2,(H3,21,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 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-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).