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

C19H22N4O3 — CID 2197356

IUPAC4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-3-4-15(13-18(14)23(25)26)19(24)20-16-5-7-17(8-6-16)22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyPRKWDWSJDUJHRL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.91
Rot. Bonds4

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

4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 2197356) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID2197356
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-14-3-4-15(13-18(14)23(25)26)19(24)20-16-5-7-17(8-6-16)22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyPRKWDWSJDUJHRL-UHFFFAOYSA-N
XLogP2.91
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 86673957
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide
CID 110317093
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide (CID 2197356) is 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is PRKWDWSJDUJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-3-4-15(13-18(14)23(25)26)19(24)20-16-5-7-17(8-6-16)22-11-9-21(2)10-12-22/h3-8,13H,9-12H2,1-2H3,(H,20,24).
What are the key properties of 4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 354.41 g/mol, XLogP of 2.91, 4 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]-3-nitrobenzamide is sourced from PubChem (CID 2197356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).