1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine

C20H25N3O4 — CID 1376883

IUPAC1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O4/c1-26-19-12-17(18(23(24)25)13-20(19)27-2)15-22-10-8-21(9-11-22)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyGERMEDWQKFHKOX-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.93
Rot. Bonds7

About 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine

1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine (PubChem CID 1376883) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
PubChem CID1376883
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O4/c1-26-19-12-17(18(23(24)25)13-20(19)27-2)15-22-10-8-21(9-11-22)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyGERMEDWQKFHKOX-UHFFFAOYSA-N
XLogP2.93
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162914
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
CID 31694598
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine (CID 1376883) is 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine is COc1cc(CN2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
The InChIKey is GERMEDWQKFHKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-19-12-17(18(23(24)25)13-20(19)27-2)15-22-10-8-21(9-11-22)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine has a molecular weight of 371.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1376883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).