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

C22H25ClN4O4 — CID 17335283

IUPAC2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O4/c1-15(2)13-21(28)26-11-9-25(10-12-26)17-5-3-16(4-6-17)24-22(29)19-8-7-18(27(30)31)14-20(19)23/h3-8,14-15H,9-13H2,1-2H3,(H,24,29)
InChIKeySHNNFDJUYXBTJJ-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.20
Rot. Bonds6

About 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide

2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 17335283) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
PubChem CID17335283
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O4/c1-15(2)13-21(28)26-11-9-25(10-12-26)17-5-3-16(4-6-17)24-22(29)19-8-7-18(27(30)31)14-20(19)23/h3-8,14-15H,9-13H2,1-2H3,(H,24,29)
InChIKeySHNNFDJUYXBTJJ-UHFFFAOYSA-N
XLogP4.20
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.20
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

2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4500361
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 43913640
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057778
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
CID 3383622
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 43913431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide (CID 17335283) is 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
The InChIKey is SHNNFDJUYXBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-15(2)13-21(28)26-11-9-25(10-12-26)17-5-3-16(4-6-17)24-22(29)19-8-7-18(27(30)31)14-20(19)23/h3-8,14-15H,9-13H2,1-2H3,(H,24,29).
What are the key properties of 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide has a molecular weight of 444.92 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 17335283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).