1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine

C21H27N3O3 — CID 8997779

IUPAC1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
SMILESCOc1ccc(C)cc1CN1CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H27N3O3/c1-16-7-8-21(27-3)19(13-16)15-22-9-11-23(12-10-22)17(2)18-5-4-6-20(14-18)24(25)26/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyVPYCQKLMEYXCEF-KRWDZBQOSA-N
MW369.47 g/mol
LogP3.79
Rot. Bonds6

About 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine

1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine (PubChem CID 8997779) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
PubChem CID8997779
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
SMILESCOc1ccc(C)cc1CN1CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H27N3O3/c1-16-7-8-21(27-3)19(13-16)15-22-9-11-23(12-10-22)17(2)18-5-4-6-20(14-18)24(25)26/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyVPYCQKLMEYXCEF-KRWDZBQOSA-N
XLogP3.79
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine (CID 8997779) is 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine is COc1ccc(C)cc1CN1CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
The InChIKey is VPYCQKLMEYXCEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-7-8-21(27-3)19(13-16)15-22-9-11-23(12-10-22)17(2)18-5-4-6-20(14-18)24(25)26/h4-8,13-14,17H,9-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine?
1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine has a molecular weight of 369.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 8997779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).