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

C26H32ClNO3 — CID 57400475

IUPAC1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC(C)c3ccccc3)ccc21.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-18(20-6-4-3-5-7-20)12-13-30-24-10-11-25-19(2)22(9-8-21(25)14-24)15-27-16-23(17-27)26(28)29;/h3-7,10-11,14,18,23H,8-9,12-13,15-17H2,1-2H3,(H,28,29);1H
InChIKeyANQVIQIGHGBHKO-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.42
Rot. Bonds8

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

1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 57400475) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
PubChem CID57400475
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC(C)c3ccccc3)ccc21.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-18(20-6-4-3-5-7-20)12-13-30-24-10-11-25-19(2)22(9-8-21(25)14-24)15-27-16-23(17-27)26(28)29;/h3-7,10-11,14,18,23H,8-9,12-13,15-17H2,1-2H3,(H,28,29);1H
InChIKeyANQVIQIGHGBHKO-UHFFFAOYSA-N
XLogP5.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 57400475) is 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC(C)c3ccccc3)ccc21.Cl.
What is the InChIKey of 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is ANQVIQIGHGBHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.ClH/c1-18(20-6-4-3-5-7-20)12-13-30-24-10-11-25-19(2)22(9-8-21(25)14-24)15-27-16-23(17-27)26(28)29;/h3-7,10-11,14,18,23H,8-9,12-13,15-17H2,1-2H3,(H,28,29);1H.
What are the key properties of 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 57400475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).