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

C18H29IN4O — CID 120973898

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide
SMILESCCCN1CCC[C@H]1C/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H28N4O.HI/c1-2-10-22-11-5-6-14(22)13-20-18(19)21-16-9-12-23-17-8-4-3-7-15(16)17;/h3-4,7-8,14,16H,2,5-6,9-13H2,1H3,(H3,19,20,21);1H/t14-,16?;/m0./s1
InChIKeyAAKASOZKMCHEIF-HBYWCBEISA-N
MW444.36 g/mol
LogP2.91
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 120973898) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide
PubChem CID120973898
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide
SMILESCCCN1CCC[C@H]1C/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H28N4O.HI/c1-2-10-22-11-5-6-14(22)13-20-18(19)21-16-9-12-23-17-8-4-3-7-15(16)17;/h3-4,7-8,14,16H,2,5-6,9-13H2,1H3,(H3,19,20,21);1H/t14-,16?;/m0./s1
InChIKeyAAKASOZKMCHEIF-HBYWCBEISA-N
XLogP2.91
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
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-propylguanidine;hydroiodide
CID 75418867
2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119954374
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815096
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-(oxolan-2-ylmethyl)guanidine
CID 110913382
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119140904
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-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]guanidine;hydroiodide
CID 111599933
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119140713
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide (CID 120973898) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide is CCCN1CCC[C@H]1C/N=C(\N)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is AAKASOZKMCHEIF-HBYWCBEISA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-2-10-22-11-5-6-14(22)13-20-18(19)21-16-9-12-23-17-8-4-3-7-15(16)17;/h3-4,7-8,14,16H,2,5-6,9-13H2,1H3,(H3,19,20,21);1H/t14-,16?;/m0./s1.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120973898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).