2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine

C28H35N3O2 — CID 45488911

IUPAC2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
SMILESCOc1cccc(N2CCN(CCNCCOc3ccccc3)[C@@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C28H35N3O2/c1-32-28-14-8-11-25(22-28)31-19-18-30(26(23-31)21-24-9-4-2-5-10-24)17-15-29-16-20-33-27-12-6-3-7-13-27/h2-14,22,26,29H,15-21,23H2,1H3/t26-/m0/s1
InChIKeyITTSTANOIKJYSI-SANMLTNESA-N
MW445.61 g/mol
LogP4.10
Rot. Bonds11

About 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine

2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine (PubChem CID 45488911) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
PubChem CID45488911
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
SMILESCOc1cccc(N2CCN(CCNCCOc3ccccc3)[C@@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C28H35N3O2/c1-32-28-14-8-11-25(22-28)31-19-18-30(26(23-31)21-24-9-4-2-5-10-24)17-15-29-16-20-33-27-12-6-3-7-13-27/h2-14,22,26,29H,15-21,23H2,1H3/t26-/m0/s1
InChIKeyITTSTANOIKJYSI-SANMLTNESA-N
XLogP4.10
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
2-(2-Methoxyanilino)-2-(2-phenylmethoxyphenyl)acetonitrile
CID 5123423
AAE-M-PBP-amine
CID 24763223
1-(3-(Benzyloxy)-2-methylphenyl)piperazine
CID 25263303
1-(2-(Phenoxymethyl)phenyl)piperazine
CID 45483466
1-(2-((3-Fluorophenoxy)methyl)phenyl)piperazine
CID 45483467
US9205085, Msx-205
CID 23656764
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
1-(3-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014530
Icmt-IN-1
CID 53388524
Benzenamine, 3-(3-(4-phenyl-1-piperazinyl)propoxy)-
CID 55413
1-{3-[(3-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263304

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
The IUPAC name of 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine (CID 45488911) is 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine.
What is the SMILES notation for 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
The canonical SMILES for 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine is COc1cccc(N2CCN(CCNCCOc3ccccc3)[C@@H](Cc3ccccc3)C2)c1.
What is the InChIKey of 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
The InChIKey is ITTSTANOIKJYSI-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O2/c1-32-28-14-8-11-25(22-28)31-19-18-30(26(23-31)21-24-9-4-2-5-10-24)17-15-29-16-20-33-27-12-6-3-7-13-27/h2-14,22,26,29H,15-21,23H2,1H3/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine has a molecular weight of 445.61 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine is sourced from PubChem (CID 45488911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).