(2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

C18H27IN2O — CID 124565487

IUPAC(2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
SMILESIc1ccc(OCCCN2CCC[C@@H]2CN2CCCC2)cc1
InChIInChI=1S/C18H27IN2O/c19-16-6-8-18(9-7-16)22-14-4-13-21-12-3-5-17(21)15-20-10-1-2-11-20/h6-9,17H,1-5,10-15H2/t17-/m1/s1
InChIKeyKTMMQJOCSLFWKZ-QGZVFWFLSA-N
MW414.33 g/mol
LogP3.62
Rot. Bonds7

About (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine

(2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine (PubChem CID 124565487) has the molecular formula C18H27IN2O and a molecular weight of 414.33 g/mol. Its IUPAC name is (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
PubChem CID124565487
Molecular FormulaC18H27IN2O
Molecular Weight414.33 g/mol
Exact Mass414.12
IUPAC Name(2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine
SMILESIc1ccc(OCCCN2CCC[C@@H]2CN2CCCC2)cc1
InChIInChI=1S/C18H27IN2O/c19-16-6-8-18(9-7-16)22-14-4-13-21-12-3-5-17(21)15-20-10-1-2-11-20/h6-9,17H,1-5,10-15H2/t17-/m1/s1
InChIKeyKTMMQJOCSLFWKZ-QGZVFWFLSA-N
XLogP3.62
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
(2R)-2-(methoxymethyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 91831409
(2S)-2-(methoxymethyl)-1-(3-phenoxypropyl)pyrrolidine
CID 141200367
N-[[1-(3-phenoxypropyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62937477
(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 16662600
2-(2-bromoethyl)-1-(3-phenoxypropyl)piperidine
CID 80671046
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
2-[1-[3-(4-chlorophenoxy)propyl]piperidin-2-yl]ethanol
CID 60690500
(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157390
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
CID 116637387

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The IUPAC name of (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine (CID 124565487) is (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine.
What is the SMILES notation for (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The canonical SMILES for (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine is Ic1ccc(OCCCN2CCC[C@@H]2CN2CCCC2)cc1.
What is the InChIKey of (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The InChIKey is KTMMQJOCSLFWKZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27IN2O/c19-16-6-8-18(9-7-16)22-14-4-13-21-12-3-5-17(21)15-20-10-1-2-11-20/h6-9,17H,1-5,10-15H2/t17-/m1/s1.
What are the key properties of (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
(2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine has a molecular weight of 414.33 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(4-iodophenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine is sourced from PubChem (CID 124565487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).