1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C21H29IN4O — CID 111599573

IUPAC1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)C1.I
InChIInChI=1S/C21H28N4O.HI/c1-2-12-25-13-11-17(16-25)15-23-21(22)24-18-7-6-10-20(14-18)26-19-8-4-3-5-9-19;/h3-10,14,17H,2,11-13,15-16H2,1H3,(H3,22,23,24);1H
InChIKeyKUAHUYYWCKWSSJ-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.56
Rot. Bonds7

About 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111599573) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111599573
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)C1.I
InChIInChI=1S/C21H28N4O.HI/c1-2-12-25-13-11-17(16-25)15-23-21(22)24-18-7-6-10-20(14-18)26-19-8-4-3-5-9-19;/h3-10,14,17H,2,11-13,15-16H2,1H3,(H3,22,23,24);1H
InChIKeyKUAHUYYWCKWSSJ-UHFFFAOYSA-N
XLogP4.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.56
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

2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
1-(2,6-diethylphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081775
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 119147095
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598697
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111599573) is 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)C1.I.
What is the InChIKey of 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KUAHUYYWCKWSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-2-12-25-13-11-17(16-25)15-23-21(22)24-18-7-6-10-20(14-18)26-19-8-4-3-5-9-19;/h3-10,14,17H,2,11-13,15-16H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).