1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine

C30H31NOS — CID 25107721

IUPAC1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine
SMILESCSc1ccc(C(c2ccc(OCCN3CCCC3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H31NOS/c1-33-27-17-13-25(14-18-27)30(29-10-6-8-23-7-2-3-9-28(23)29)24-11-15-26(16-12-24)32-22-21-31-19-4-5-20-31/h2-3,6-18,30H,4-5,19-22H2,1H3
InChIKeyAHERXTYZOIFPQF-UHFFFAOYSA-N
MW453.65 g/mol
LogP7.22
Rot. Bonds8

About 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine (PubChem CID 25107721) has the molecular formula C30H31NOS and a molecular weight of 453.65 g/mol. Its IUPAC name is 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine
PubChem CID25107721
Molecular FormulaC30H31NOS
Molecular Weight453.65 g/mol
Exact Mass453.21
IUPAC Name1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine
SMILESCSc1ccc(C(c2ccc(OCCN3CCCC3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H31NOS/c1-33-27-17-13-25(14-18-27)30(29-10-6-8-23-7-2-3-9-28(23)29)24-11-15-26(16-12-24)32-22-21-31-19-4-5-20-31/h2-3,6-18,30H,4-5,19-22H2,1H3
InChIKeyAHERXTYZOIFPQF-UHFFFAOYSA-N
XLogP7.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine
CID 10433978
1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine
CID 3011974
1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
CID 71503020
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[(4-methoxyphenyl)-phenylmethyl]naphthalene
CID 19697043
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
CID 161147503
CID 161147503
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-ol
CID 78933445
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-amine
CID 78937096
(E)-N-[2-(azepan-1-yl)ethoxy]-1-(4-methylsulfanylphenyl)-1-naphthalen-1-ylmethanimine;oxalic acid
CID 118721583
1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane
CID 129388947
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 27846514

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine (CID 25107721) is 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine is CSc1ccc(C(c2ccc(OCCN3CCCC3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is AHERXTYZOIFPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NOS/c1-33-27-17-13-25(14-18-27)30(29-10-6-8-23-7-2-3-9-28(23)29)24-11-15-26(16-12-24)32-22-21-31-19-4-5-20-31/h2-3,6-18,30H,4-5,19-22H2,1H3.
What are the key properties of 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 453.65 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 25107721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).