[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C25H25ClN4O4 — CID 2901331

IUPAC[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1
InChIInChI=1S/C25H25ClN4O4/c1-34-22-9-4-19(5-10-22)25(31)29-14-12-28(13-15-29)21-8-11-24(30(32)33)23(16-21)27-17-18-2-6-20(26)7-3-18/h2-11,16,27H,12-15,17H2,1H3
InChIKeyOKASIVNUBDYNFT-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.83
Rot. Bonds7

About [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 2901331) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID2901331
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1
InChIInChI=1S/C25H25ClN4O4/c1-34-22-9-4-19(5-10-22)25(31)29-14-12-28(13-15-29)21-8-11-24(30(32)33)23(16-21)27-17-18-2-6-20(26)7-3-18/h2-11,16,27H,12-15,17H2,1H3
InChIKeyOKASIVNUBDYNFT-UHFFFAOYSA-N
XLogP4.83
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.83
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-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55971317

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 2901331) is [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(Cl)cc4)c3)CC2)cc1.
What is the InChIKey of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is OKASIVNUBDYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-34-22-9-4-19(5-10-22)25(31)29-14-12-28(13-15-29)21-8-11-24(30(32)33)23(16-21)27-17-18-2-6-20(26)7-3-18/h2-11,16,27H,12-15,17H2,1H3.
What are the key properties of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 480.95 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2901331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).