1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

C23H25N3O3 — CID 1126206

IUPAC1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc12
InChIInChI=1S/C23H25N3O3/c1-29-23-10-9-19(21-7-2-3-8-22(21)23)17-25-13-11-24(12-14-25)16-18-5-4-6-20(15-18)26(27)28/h2-10,15H,11-14,16-17H2,1H3
InChIKeyBFRDBRBGAXZPIF-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.07
Rot. Bonds6

About 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1126206) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1126206
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc12
InChIInChI=1S/C23H25N3O3/c1-29-23-10-9-19(21-7-2-3-8-22(21)23)17-25-13-11-24(12-14-25)16-18-5-4-6-20(15-18)26(27)28/h2-10,15H,11-14,16-17H2,1H3
InChIKeyBFRDBRBGAXZPIF-UHFFFAOYSA-N
XLogP4.07
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.07
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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Related Compounds

1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 38897906
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-[(4-methoxynaphthalen-1-yl)methyl]-4-propylpiperazine
CID 143922836
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 1126206) is 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc12.
What is the InChIKey of 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is BFRDBRBGAXZPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-29-23-10-9-19(21-7-2-3-8-22(21)23)17-25-13-11-24(12-14-25)16-18-5-4-6-20(15-18)26(27)28/h2-10,15H,11-14,16-17H2,1H3.
What are the key properties of 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 391.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1126206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).