3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride

C24H34Cl2N2O4 — CID 69329309

IUPAC3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCNCc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C24H32N2O4.2ClH/c27-22(17-30-23-7-2-1-3-8-23)16-26-21-6-4-5-19-10-9-18(13-20(19)14-21)15-25-12-11-24(28)29;;/h1-3,7-10,13,21-22,25-27H,4-6,11-12,14-17H2,(H,28,29);2*1H/t21?,22-;;/m0../s1
InChIKeyOGEBHYGPLWVKOJ-AVSYJSCDSA-N
MW485.45 g/mol
LogP3.37
Rot. Bonds11

About 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride

3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride (PubChem CID 69329309) has the molecular formula C24H34Cl2N2O4 and a molecular weight of 485.45 g/mol. Its IUPAC name is 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
PubChem CID69329309
Molecular FormulaC24H34Cl2N2O4
Molecular Weight485.45 g/mol
Exact Mass484.19
IUPAC Name3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCNCc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2
InChIInChI=1S/C24H32N2O4.2ClH/c27-22(17-30-23-7-2-1-3-8-23)16-26-21-6-4-5-19-10-9-18(13-20(19)14-21)15-25-12-11-24(28)29;;/h1-3,7-10,13,21-22,25-27H,4-6,11-12,14-17H2,(H,28,29);2*1H/t21?,22-;;/m0../s1
InChIKeyOGEBHYGPLWVKOJ-AVSYJSCDSA-N
XLogP3.37
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride with MolForge

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Related Compounds

3-[[6-[(2-hydroxy-3-phenoxypropyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride
CID 69329308
[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride
CID 18340064
N-[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]acetamide
CID 69330059
ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride
CID 69330596
1-[4-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
CID 14750973
2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 22182063
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 54398610
2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 11363638

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride?
The IUPAC name of 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride (CID 69329309) is 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCNCc1ccc2c(c1)CC(NC[C@H](O)COc1ccccc1)CCC2.
What is the InChIKey of 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride?
The InChIKey is OGEBHYGPLWVKOJ-AVSYJSCDSA-N. The full InChI is InChI=1S/C24H32N2O4.2ClH/c27-22(17-30-23-7-2-1-3-8-23)16-26-21-6-4-5-19-10-9-18(13-20(19)14-21)15-25-12-11-24(28)29;;/h1-3,7-10,13,21-22,25-27H,4-6,11-12,14-17H2,(H,28,29);2*1H/t21?,22-;;/m0../s1.
What are the key properties of 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride?
3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride has a molecular weight of 485.45 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]methylamino]propanoic acid;dihydrochloride is sourced from PubChem (CID 69329309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).