(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one

C26H37N3O2 — CID 73212447

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1
InChIInChI=1S/C26H37N3O2/c1-20-17-23(30)18-21(2)24(20)19-25(27)26(31)29-15-13-28(14-16-29)12-8-4-7-11-22-9-5-3-6-10-22/h3,5-6,9-10,17-18,25,30H,4,7-8,11-16,19,27H2,1-2H3/t25-/m0/s1
InChIKeyMKQISTQPDCMIKE-VWLOTQADSA-N
MW423.60 g/mol
LogP3.44
Rot. Bonds9

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one (PubChem CID 73212447) 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-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one
PubChem CID73212447
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1
InChIInChI=1S/C26H37N3O2/c1-20-17-23(30)18-21(2)24(20)19-25(27)26(31)29-15-13-28(14-16-29)12-8-4-7-11-22-9-5-3-6-10-22/h3,5-6,9-10,17-18,25,30H,4,7-8,11-16,19,27H2,1-2H3/t25-/m0/s1
InChIKeyMKQISTQPDCMIKE-VWLOTQADSA-N
XLogP3.44
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one (CID 73212447) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one?
The InChIKey is MKQISTQPDCMIKE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-20-17-23(30)18-21(2)24(20)19-25(27)26(31)29-15-13-28(14-16-29)12-8-4-7-11-22-9-5-3-6-10-22/h3,5-6,9-10,17-18,25,30H,4,7-8,11-16,19,27H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one has a molecular weight of 423.60 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 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-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 73212447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).