1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine

C18H21N3O3 — CID 2837933

IUPAC1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-2-15(3-9-18)14-19-10-12-20(13-11-19)16-4-6-17(7-5-16)21(22)23/h2-9H,10-14H2,1H3
InChIKeyHRLRESZPZXUMAI-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.93
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine

1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2837933) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2837933
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-2-15(3-9-18)14-19-10-12-20(13-11-19)16-4-6-17(7-5-16)21(22)23/h2-9H,10-14H2,1H3
InChIKeyHRLRESZPZXUMAI-UHFFFAOYSA-N
XLogP2.93
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 42267548
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine (CID 2837933) is 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine is COc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is HRLRESZPZXUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18-8-2-15(3-9-18)14-19-10-12-20(13-11-19)16-4-6-17(7-5-16)21(22)23/h2-9H,10-14H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 327.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2837933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).