[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C25H26N4O4 — CID 26534621

IUPAC[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H26N4O4/c1-33-24-10-6-5-9-22(24)27-13-15-28(16-14-27)25(30)20-11-12-21(23(17-20)29(31)32)26-18-19-7-3-2-4-8-19/h2-12,17,26H,13-16,18H2,1H3
InChIKeyXTYVJIRGMOMVGL-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.18
Rot. Bonds7

About [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 26534621) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID26534621
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H26N4O4/c1-33-24-10-6-5-9-22(24)27-13-15-28(16-14-27)25(30)20-11-12-21(23(17-20)29(31)32)26-18-19-7-3-2-4-8-19/h2-12,17,26H,13-16,18H2,1H3
InChIKeyXTYVJIRGMOMVGL-UHFFFAOYSA-N
XLogP4.18
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
CID 86853932
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 86892037

Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 26534621) is [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XTYVJIRGMOMVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-33-24-10-6-5-9-22(24)27-13-15-28(16-14-27)25(30)20-11-12-21(23(17-20)29(31)32)26-18-19-7-3-2-4-8-19/h2-12,17,26H,13-16,18H2,1H3.
What are the key properties of [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26534621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).