4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride

C28H31ClN2O2 — CID 70213507

IUPAC4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O2.ClH/c31-28(32)22-11-13-24(14-12-22)30(23-9-5-2-6-10-23)27-19-25-15-16-26(20-27)29(25)18-17-21-7-3-1-4-8-21;/h1-14,25-27H,15-20H2,(H,31,32);1H/t25-,26+,27?;
InChIKeyZTWSHOJLEXBRQB-APRJROKSSA-N
MW463.02 g/mol
LogP6.18
Rot. Bonds7

About 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride

4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride (PubChem CID 70213507) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride
PubChem CID70213507
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O2.ClH/c31-28(32)22-11-13-24(14-12-22)30(23-9-5-2-6-10-23)27-19-25-15-16-26(20-27)29(25)18-17-21-7-3-1-4-8-21;/h1-14,25-27H,15-20H2,(H,31,32);1H/t25-,26+,27?;
InChIKeyZTWSHOJLEXBRQB-APRJROKSSA-N
XLogP6.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;dihydrochloride
CID 70098095
4-(N-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)anilino)-N,N-diethylbenzamide
CID 10139424
N-methyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740307
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenyl-N-(2-phenylethyl)benzamide;hydrochloride
CID 24835778
11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid
CID 142786289
N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-phenylpropanamide
CID 3081002
8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 20524142
2,3,4,5,6-pentafluoro-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 45144983
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylhydroxylamine
CID 143720504

Frequently Asked Questions

What is the IUPAC name of 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride?
The IUPAC name of 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride (CID 70213507) is 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride?
The canonical SMILES for 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)cc1.
What is the InChIKey of 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride?
The InChIKey is ZTWSHOJLEXBRQB-APRJROKSSA-N. The full InChI is InChI=1S/C28H30N2O2.ClH/c31-28(32)22-11-13-24(14-12-22)30(23-9-5-2-6-10-23)27-19-25-15-16-26(20-27)29(25)18-17-21-7-3-1-4-8-21;/h1-14,25-27H,15-20H2,(H,31,32);1H/t25-,26+,27?;.
What are the key properties of 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride?
4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride has a molecular weight of 463.02 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)benzoic acid;hydrochloride is sourced from PubChem (CID 70213507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).