[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone

C26H27N3O5 — CID 19323206

IUPAC[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)CC2)c1
InChIInChI=1S/C26H27N3O5/c1-33-25-7-3-4-20(17-25)18-27-12-14-28(15-13-27)26(30)22-6-2-5-21(16-22)19-34-24-10-8-23(9-11-24)29(31)32/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyVBSDODNMHCBQHQ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.14
Rot. Bonds8

About [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone (PubChem CID 19323206) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
PubChem CID19323206
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)CC2)c1
InChIInChI=1S/C26H27N3O5/c1-33-25-7-3-4-20(17-25)18-27-12-14-28(15-13-27)26(30)22-6-2-5-21(16-22)19-34-24-10-8-23(9-11-24)29(31)32/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyVBSDODNMHCBQHQ-UHFFFAOYSA-N
XLogP4.14
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.14
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

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19325302
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19297363
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone (CID 19323206) is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone is COc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
The InChIKey is VBSDODNMHCBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-33-25-7-3-4-20(17-25)18-27-12-14-28(15-13-27)26(30)22-6-2-5-21(16-22)19-34-24-10-8-23(9-11-24)29(31)32/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone has a molecular weight of 461.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19323206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).