4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide

C27H28N4O5 — CID 46457013

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(COc4ccccc4)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H28N4O5/c1-20(32)29-13-15-30(16-14-29)25-12-11-23(17-26(25)31(34)35)27(33)28-18-21-7-9-22(10-8-21)19-36-24-5-3-2-4-6-24/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)
InChIKeyMEIBNIQSNULZKN-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.77
Rot. Bonds8

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide (PubChem CID 46457013) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
PubChem CID46457013
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(COc4ccccc4)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H28N4O5/c1-20(32)29-13-15-30(16-14-29)25-12-11-23(17-26(25)31(34)35)27(33)28-18-21-7-9-22(10-8-21)19-36-24-5-3-2-4-6-24/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)
InChIKeyMEIBNIQSNULZKN-UHFFFAOYSA-N
XLogP3.77
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.77
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'}

Analyze 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
CID 42008152
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55381550
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 55653677
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 55688323
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide (CID 46457013) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide is CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(COc4ccccc4)cc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The InChIKey is MEIBNIQSNULZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-20(32)29-13-15-30(16-14-29)25-12-11-23(17-26(25)31(34)35)27(33)28-18-21-7-9-22(10-8-21)19-36-24-5-3-2-4-6-24/h2-12,17H,13-16,18-19H2,1H3,(H,28,33).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide has a molecular weight of 488.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46457013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).