4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide

C29H28N4O3 — CID 90772202

IUPAC4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide
SMILESO=C(NCc1cccc2cc(CN3CCNCC3)ccc12)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H28N4O3/c34-29(24-7-5-22(6-8-24)23-9-11-27(12-10-23)33(35)36)31-19-26-3-1-2-25-18-21(4-13-28(25)26)20-32-16-14-30-15-17-32/h1-13,18,30H,14-17,19-20H2,(H,31,34)
InChIKeyHRZVTVJLBUZQHC-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.75
Rot. Bonds7

About 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide

4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide (PubChem CID 90772202) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide
PubChem CID90772202
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide
SMILESO=C(NCc1cccc2cc(CN3CCNCC3)ccc12)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H28N4O3/c34-29(24-7-5-22(6-8-24)23-9-11-27(12-10-23)33(35)36)31-19-26-3-1-2-25-18-21(4-13-28(25)26)20-32-16-14-30-15-17-32/h1-13,18,30H,14-17,19-20H2,(H,31,34)
InChIKeyHRZVTVJLBUZQHC-UHFFFAOYSA-N
XLogP4.75
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}

Analyze 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]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-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
2-(4-nitrophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969055
4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
CID 142459110
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11249473
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide?
The IUPAC name of 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide (CID 90772202) is 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide is O=C(NCc1cccc2cc(CN3CCNCC3)ccc12)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide?
The InChIKey is HRZVTVJLBUZQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c34-29(24-7-5-22(6-8-24)23-9-11-27(12-10-23)33(35)36)31-19-26-3-1-2-25-18-21(4-13-28(25)26)20-32-16-14-30-15-17-32/h1-13,18,30H,14-17,19-20H2,(H,31,34).
What are the key properties of 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide?
4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide has a molecular weight of 480.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide is sourced from PubChem (CID 90772202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).