N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide

C26H28N4O3 — CID 46428530

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O3/c1-20-6-5-9-24(25(20)30(32)33)26(31)27-23-12-10-22(11-13-23)19-29-16-14-28(15-17-29)18-21-7-3-2-4-8-21/h2-13H,14-19H2,1H3,(H,27,31)
InChIKeyCBTFGGOXJVCFIH-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.47
Rot. Bonds7

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide (PubChem CID 46428530) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
PubChem CID46428530
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O3/c1-20-6-5-9-24(25(20)30(32)33)26(31)27-23-12-10-22(11-13-23)19-29-16-14-28(15-17-29)18-21-7-3-2-4-8-21/h2-13H,14-19H2,1H3,(H,27,31)
InChIKeyCBTFGGOXJVCFIH-UHFFFAOYSA-N
XLogP4.47
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.47
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

3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
CID 55905910
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 36543738
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
CID 42371636
3-methyl-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 39902627
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide (CID 46428530) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide?
The InChIKey is CBTFGGOXJVCFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-20-6-5-9-24(25(20)30(32)33)26(31)27-23-12-10-22(11-13-23)19-29-16-14-28(15-17-29)18-21-7-3-2-4-8-21/h2-13H,14-19H2,1H3,(H,27,31).
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide?
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide has a molecular weight of 444.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 46428530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).