naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone

C29H28N4O3 — CID 2933750

IUPACnaphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C29H28N4O3/c34-29(26-12-6-10-23-9-4-5-11-25(23)26)32-19-17-31(18-20-32)24-13-14-28(33(35)36)27(21-24)30-16-15-22-7-2-1-3-8-22/h1-14,21,30H,15-20H2
InChIKeyZEVKSEAOEONMAJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.36
Rot. Bonds7

About naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone

naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone (PubChem CID 2933750) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
PubChem CID2933750
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Namenaphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C29H28N4O3/c34-29(26-12-6-10-23-9-4-5-11-25(23)26)32-19-17-31(18-20-32)24-13-14-28(33(35)36)27(21-24)30-16-15-22-7-2-1-3-8-22/h1-14,21,30H,15-20H2
InChIKeyZEVKSEAOEONMAJ-UHFFFAOYSA-N
XLogP5.36
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
CID 4240508
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 2916761
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 2905888
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone?
The IUPAC name of naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone (CID 2933750) is naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone is O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone?
The InChIKey is ZEVKSEAOEONMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c34-29(26-12-6-10-23-9-4-5-11-25(23)26)32-19-17-31(18-20-32)24-13-14-28(33(35)36)27(21-24)30-16-15-22-7-2-1-3-8-22/h1-14,21,30H,15-20H2.
What are the key properties of naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone?
naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone has a molecular weight of 480.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2933750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).