1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine

C26H31NOS — CID 118079681

IUPAC1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine
SMILESCc1ccc(C(CCCOc2ccc(CN3CCC3)cc2)c2cccs2)cc1C
InChIInChI=1S/C26H31NOS/c1-20-8-11-23(18-21(20)2)25(26-7-4-17-29-26)6-3-16-28-24-12-9-22(10-13-24)19-27-14-5-15-27/h4,7-13,17-18,25H,3,5-6,14-16,19H2,1-2H3
InChIKeyOAHXFTNDKYDIME-UHFFFAOYSA-N
MW405.61 g/mol
LogP6.56
Rot. Bonds9

About 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine

1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine (PubChem CID 118079681) has the molecular formula C26H31NOS and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine.

Molecular Properties

Compound Name1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine
PubChem CID118079681
Molecular FormulaC26H31NOS
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC Name1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine
SMILESCc1ccc(C(CCCOc2ccc(CN3CCC3)cc2)c2cccs2)cc1C
InChIInChI=1S/C26H31NOS/c1-20-8-11-23(18-21(20)2)25(26-7-4-17-29-26)6-3-16-28-24-12-9-22(10-13-24)19-27-14-5-15-27/h4,7-13,17-18,25H,3,5-6,14-16,19H2,1-2H3
InChIKeyOAHXFTNDKYDIME-UHFFFAOYSA-N
XLogP6.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine 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

(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97206528
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
CID 71503020
1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 118080178
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
N-[2-(3,4-dimethylphenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 55093036
1-[[4-(4-bromobutoxy)phenyl]methyl]piperidine
CID 25267143
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
4-phenoxy-1-thiophen-2-ylbutan-1-ol
CID 114990149
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine?
The IUPAC name of 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine (CID 118079681) is 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine.
What is the SMILES notation for 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine?
The canonical SMILES for 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine is Cc1ccc(C(CCCOc2ccc(CN3CCC3)cc2)c2cccs2)cc1C.
What is the InChIKey of 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine?
The InChIKey is OAHXFTNDKYDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NOS/c1-20-8-11-23(18-21(20)2)25(26-7-4-17-29-26)6-3-16-28-24-12-9-22(10-13-24)19-27-14-5-15-27/h4,7-13,17-18,25H,3,5-6,14-16,19H2,1-2H3.
What are the key properties of 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine?
1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine has a molecular weight of 405.61 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3,4-dimethylphenyl)-4-thiophen-2-ylbutoxy]phenyl]methyl]azetidine is sourced from PubChem (CID 118079681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).