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

C25H25ClN4O4 — CID 2901535

IUPAC[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H25ClN4O4/c1-34-24-5-3-2-4-21(24)25(31)29-14-12-28(13-15-29)20-10-11-23(30(32)33)22(16-20)27-17-18-6-8-19(26)9-7-18/h2-11,16,27H,12-15,17H2,1H3
InChIKeyFAGRLHKLIYNVOC-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.83
Rot. Bonds7

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

[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 2901535) 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]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID2901535
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H25ClN4O4/c1-34-24-5-3-2-4-21(24)25(31)29-14-12-28(13-15-29)20-10-11-23(30(32)33)22(16-20)27-17-18-6-8-19(26)9-7-18/h2-11,16,27H,12-15,17H2,1H3
InChIKeyFAGRLHKLIYNVOC-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-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
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
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113076848

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone (CID 2901535) is [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is FAGRLHKLIYNVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-34-24-5-3-2-4-21(24)25(31)29-14-12-28(13-15-29)20-10-11-23(30(32)33)22(16-20)27-17-18-6-8-19(26)9-7-18/h2-11,16,27H,12-15,17H2,1H3.
What are the key properties of [4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-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]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 2901535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).