1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

C26H32ClNO3 — CID 66854292

IUPAC1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20;/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29);1H
InChIKeyLMLXYIMTFNNCLM-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.25
Rot. Bonds9

About 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 66854292) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
PubChem CID66854292
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20;/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29);1H
InChIKeyLMLXYIMTFNNCLM-UHFFFAOYSA-N
XLogP5.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 66852595
1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57404009
1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66853403
1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57395261
1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121161
1-[[6-[3-(2-chloro-3,6-difluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121409
1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121425
1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66852900
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 87179922
1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 68681039
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 66854292) is 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21.Cl.
What is the InChIKey of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is LMLXYIMTFNNCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.ClH/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20;/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29);1H.
What are the key properties of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66854292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).