4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol

C28H35N3O2 — CID 45488983

IUPAC4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol
SMILESCOc1cccc(N2CCN(CCNCCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2)c1
InChIInChI=1S/C28H35N3O2/c1-33-28-9-5-8-25(21-28)31-19-18-30(17-16-29-15-14-23-6-3-2-4-7-23)26(22-31)20-24-10-12-27(32)13-11-24/h2-13,21,26,29,32H,14-20,22H2,1H3/t26-/m0/s1
InChIKeyXUJYYSKCFUDNOW-SANMLTNESA-N
MW445.61 g/mol
LogP3.97
Rot. Bonds10

About 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol

4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol (PubChem CID 45488983) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol
PubChem CID45488983
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol
SMILESCOc1cccc(N2CCN(CCNCCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2)c1
InChIInChI=1S/C28H35N3O2/c1-33-28-9-5-8-25(21-28)31-19-18-30(17-16-29-15-14-23-6-3-2-4-7-23)26(22-31)20-24-10-12-27(32)13-11-24/h2-13,21,26,29,32H,14-20,22H2,1H3/t26-/m0/s1
InChIKeyXUJYYSKCFUDNOW-SANMLTNESA-N
XLogP3.97
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol (CID 45488983) is 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol is COc1cccc(N2CCN(CCNCCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2)c1.
What is the InChIKey of 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol?
The InChIKey is XUJYYSKCFUDNOW-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O2/c1-33-28-9-5-8-25(21-28)31-19-18-30(17-16-29-15-14-23-6-3-2-4-7-23)26(22-31)20-24-10-12-27(32)13-11-24/h2-13,21,26,29,32H,14-20,22H2,1H3/t26-/m0/s1.
What are the key properties of 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol?
4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol has a molecular weight of 445.61 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(3-methoxyphenyl)-1-[2-(2-phenylethylamino)ethyl]piperazin-2-yl]methyl]phenol is sourced from PubChem (CID 45488983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).