1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium

C19H25N3O3+2 — CID 4172100

IUPAC1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccccc1C[NH+]1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H23N3O3/c1-25-19-8-3-2-6-17(19)15-21-11-9-20(10-12-21)14-16-5-4-7-18(13-16)22(23)24/h2-8,13H,9-12,14-15H2,1H3/p+2
InChIKeyWBJWTJWXMVOPHQ-UHFFFAOYSA-P
MW343.43 g/mol
LogP0.09
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium

1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 4172100) has the molecular formula C19H25N3O3+2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID4172100
Molecular FormulaC19H25N3O3+2
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccccc1C[NH+]1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H23N3O3/c1-25-19-8-3-2-6-17(19)15-21-11-9-20(10-12-21)14-16-5-4-7-18(13-16)22(23)24/h2-8,13H,9-12,14-15H2,1H3/p+2
InChIKeyWBJWTJWXMVOPHQ-UHFFFAOYSA-P
XLogP0.09
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium (CID 4172100) is 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium is COc1ccccc1C[NH+]1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is WBJWTJWXMVOPHQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23N3O3/c1-25-19-8-3-2-6-17(19)15-21-11-9-20(10-12-21)14-16-5-4-7-18(13-16)22(23)24/h2-8,13H,9-12,14-15H2,1H3/p+2.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 343.43 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4172100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).