N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide

C25H26N4O5 — CID 4191749

IUPACN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NC(CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H26N4O5/c30-17-23(26-24(31)16-19-6-3-5-18-4-1-2-7-22(18)19)25(32)28-14-12-27(13-15-28)20-8-10-21(11-9-20)29(33)34/h1-11,23,30H,12-17H2,(H,26,31)
InChIKeyAWRASNPOLKZWKV-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.12
Rot. Bonds7

About N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide

N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 4191749) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID4191749
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NC(CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H26N4O5/c30-17-23(26-24(31)16-19-6-3-5-18-4-1-2-7-22(18)19)25(32)28-14-12-27(13-15-28)20-8-10-21(11-9-20)29(33)34/h1-11,23,30H,12-17H2,(H,26,31)
InChIKeyAWRASNPOLKZWKV-UHFFFAOYSA-N
XLogP2.12
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 6724203
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-naphthalen-1-ylacetamide
CID 5009580
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 4121954
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603
3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 110301268
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 3699668
2-naphthalen-1-yl-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 46562534
N-naphthalen-1-yl-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 4824587
N-(1-naphthalen-2-ylethyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 46801213

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide (CID 4191749) is N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)NC(CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is AWRASNPOLKZWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c30-17-23(26-24(31)16-19-6-3-5-18-4-1-2-7-22(18)19)25(32)28-14-12-27(13-15-28)20-8-10-21(11-9-20)29(33)34/h1-11,23,30H,12-17H2,(H,26,31).
What are the key properties of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 462.51 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 4191749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).