[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone

C25H25N3O5 — CID 2969584

IUPAC[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25N3O5/c1-32-22-11-12-23(24(17-22)28(30)31)26-13-15-27(16-14-26)25(29)20-7-9-21(10-8-20)33-18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3
InChIKeyMUEVCQPXPDMMBT-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.14
Rot. Bonds7

About [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone

[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone (PubChem CID 2969584) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
PubChem CID2969584
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25N3O5/c1-32-22-11-12-23(24(17-22)28(30)31)26-13-15-27(16-14-26)25(29)20-7-9-21(10-8-20)33-18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3
InChIKeyMUEVCQPXPDMMBT-UHFFFAOYSA-N
XLogP4.14
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 3928743
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone?
The IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone (CID 2969584) is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone is COc1ccc(N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone?
The InChIKey is MUEVCQPXPDMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-32-22-11-12-23(24(17-22)28(30)31)26-13-15-27(16-14-26)25(29)20-7-9-21(10-8-20)33-18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone?
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone has a molecular weight of 447.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 2969584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).