N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide

C24H25N5O3 — CID 15996919

IUPACN-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H25N5O3/c1-18-5-7-19(8-6-18)17-26-24(30)20-9-10-21(22(16-20)29(31)32)27-12-14-28(15-13-27)23-4-2-3-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30)
InChIKeyWSPFRKZILJKRKT-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.55
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide

N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (PubChem CID 15996919) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
PubChem CID15996919
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H25N5O3/c1-18-5-7-19(8-6-18)17-26-24(30)20-9-10-21(22(16-20)29(31)32)27-12-14-28(15-13-27)23-4-2-3-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30)
InChIKeyWSPFRKZILJKRKT-UHFFFAOYSA-N
XLogP3.55
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.55
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'}

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
N-benzyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169442
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169913
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (CID 15996919) is N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is Cc1ccc(CNC(=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The InChIKey is WSPFRKZILJKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-18-5-7-19(8-6-18)17-26-24(30)20-9-10-21(22(16-20)29(31)32)27-12-14-28(15-13-27)23-4-2-3-11-25-23/h2-11,16H,12-15,17H2,1H3,(H,26,30).
What are the key properties of N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide has a molecular weight of 431.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 15996919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).