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

C20H24N4O3 — CID 99970857

IUPAC4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O3/c1-15-3-6-17(13-19(15)24(26)27)20(25)21-14-16-4-7-18(8-5-16)23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyDWXBEJUJVVIICK-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.59
Rot. Bonds5

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

4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 99970857) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
PubChem CID99970857
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O3/c1-15-3-6-17(13-19(15)24(26)27)20(25)21-14-16-4-7-18(8-5-16)23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyDWXBEJUJVVIICK-UHFFFAOYSA-N
XLogP2.59
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide (CID 99970857) is 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide is Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is DWXBEJUJVVIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-3-6-17(13-19(15)24(26)27)20(25)21-14-16-4-7-18(8-5-16)23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25).
What are the key properties of 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide?
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 368.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 99970857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).