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

C23H28N4O4 — CID 17335340

IUPAC4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H28N4O4/c1-16(2)14-22(28)26-12-10-25(11-13-26)20-8-6-19(7-9-20)24-23(29)18-5-4-17(3)21(15-18)27(30)31/h4-9,15-16H,10-14H2,1-3H3,(H,24,29)
InChIKeyFGGRJWOGBYGKIE-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.85
Rot. Bonds6

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

4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 17335340) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
PubChem CID17335340
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H28N4O4/c1-16(2)14-22(28)26-12-10-25(11-13-26)20-8-6-19(7-9-20)24-23(29)18-5-4-17(3)21(15-18)27(30)31/h4-9,15-16H,10-14H2,1-3H3,(H,24,29)
InChIKeyFGGRJWOGBYGKIE-UHFFFAOYSA-N
XLogP3.85
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.85
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

N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17335378
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17115937
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (CID 17335340) is 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is FGGRJWOGBYGKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16(2)14-22(28)26-12-10-25(11-13-26)20-8-6-19(7-9-20)24-23(29)18-5-4-17(3)21(15-18)27(30)31/h4-9,15-16H,10-14H2,1-3H3,(H,24,29).
What are the key properties of 4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 424.50 g/mol, XLogP of 3.85, 6 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-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 17335340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).