2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride

C27H37ClN2O4 — CID 70181607

IUPAC2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCl.Nc1cc(OCC(=O)N2CCCCC2)cc2c1CCCC(C[C@H](O)COc1ccccc1)C2
InChIInChI=1S/C27H36N2O4.ClH/c28-26-17-24(33-19-27(31)29-12-5-2-6-13-29)16-21-14-20(8-7-11-25(21)26)15-22(30)18-32-23-9-3-1-4-10-23;/h1,3-4,9-10,16-17,20,22,30H,2,5-8,11-15,18-19,28H2;1H/t20?,22-;/m0./s1
InChIKeySEZCWMQCUQHKBO-LCOAMIHASA-N
MW489.06 g/mol
LogP4.41
Rot. Bonds8

About 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride

2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride (PubChem CID 70181607) has the molecular formula C27H37ClN2O4 and a molecular weight of 489.06 g/mol. Its IUPAC name is 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride
PubChem CID70181607
Molecular FormulaC27H37ClN2O4
Molecular Weight489.06 g/mol
Exact Mass488.24
IUPAC Name2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCl.Nc1cc(OCC(=O)N2CCCCC2)cc2c1CCCC(C[C@H](O)COc1ccccc1)C2
InChIInChI=1S/C27H36N2O4.ClH/c28-26-17-24(33-19-27(31)29-12-5-2-6-13-29)16-21-14-20(8-7-11-25(21)26)15-22(30)18-32-23-9-3-1-4-10-23;/h1,3-4,9-10,16-17,20,22,30H,2,5-8,11-15,18-19,28H2;1H/t20?,22-;/m0./s1
InChIKeySEZCWMQCUQHKBO-LCOAMIHASA-N
XLogP4.41
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.06
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride with MolForge

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Related Compounds

2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone
CID 70181606
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
2-[(2-hydroxy-3-phenoxypropyl)amino]-1-piperidin-1-ylethanone
CID 115582050
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
2-[[4-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-(2-methylsulfanylethyl)acetamide;hydrochloride
CID 70181665
9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxamide
CID 57175475
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 110882103
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride (CID 70181607) is 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride is Cl.Nc1cc(OCC(=O)N2CCCCC2)cc2c1CCCC(C[C@H](O)COc1ccccc1)C2.
What is the InChIKey of 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride?
The InChIKey is SEZCWMQCUQHKBO-LCOAMIHASA-N. The full InChI is InChI=1S/C27H36N2O4.ClH/c28-26-17-24(33-19-27(31)29-12-5-2-6-13-29)16-21-14-20(8-7-11-25(21)26)15-22(30)18-32-23-9-3-1-4-10-23;/h1,3-4,9-10,16-17,20,22,30H,2,5-8,11-15,18-19,28H2;1H/t20?,22-;/m0./s1.
What are the key properties of 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride?
2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride has a molecular weight of 489.06 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 70181607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).