(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one

C26H37N3O2 — CID 15118930

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1
InChIInChI=1S/C26H37N3O2/c1-19-15-23(30)16-20(2)24(19)17-25(27)26(31)29-14-7-6-12-22(29)18-28-13-8-11-21-9-4-3-5-10-21/h3-5,9-10,15-16,22,25,28,30H,6-8,11-14,17-18,27H2,1-2H3/t22?,25-/m0/s1
InChIKeyVUAONNNCJVHIBJ-TUXUZCGSSA-N
MW423.60 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one (PubChem CID 15118930) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one
PubChem CID15118930
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1
InChIInChI=1S/C26H37N3O2/c1-19-15-23(30)16-20(2)24(19)17-25(27)26(31)29-14-7-6-12-22(29)18-28-13-8-11-21-9-4-3-5-10-21/h3-5,9-10,15-16,22,25,28,30H,6-8,11-14,17-18,27H2,1-2H3/t22?,25-/m0/s1
InChIKeyVUAONNNCJVHIBJ-TUXUZCGSSA-N
XLogP3.48
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one (CID 15118930) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is VUAONNNCJVHIBJ-TUXUZCGSSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-19-15-23(30)16-20(2)24(19)17-25(27)26(31)29-14-7-6-12-22(29)18-28-13-8-11-21-9-4-3-5-10-21/h3-5,9-10,15-16,22,25,28,30H,6-8,11-14,17-18,27H2,1-2H3/t22?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 423.60 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 15118930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).