N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide

C25H23ClN4O4 — CID 2084129

IUPACN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H23ClN4O4/c1-17-7-8-19(15-23(17)30(33)34)24(31)27-20-9-10-22(21(26)16-20)28-11-13-29(14-12-28)25(32)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,27,31)
InChIKeyYHPVGYUVSZJFIS-UHFFFAOYSA-N
MW478.94 g/mol
LogP4.77
Rot. Bonds5

About N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide (PubChem CID 2084129) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
PubChem CID2084129
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H23ClN4O4/c1-17-7-8-19(15-23(17)30(33)34)24(31)27-20-9-10-22(21(26)16-20)28-11-13-29(14-12-28)25(32)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,27,31)
InChIKeyYHPVGYUVSZJFIS-UHFFFAOYSA-N
XLogP4.77
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.77
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-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]naphthalene-2-carboxamide
CID 17111820
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17115937
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17319265
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide (CID 2084129) is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is YHPVGYUVSZJFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-17-7-8-19(15-23(17)30(33)34)24(31)27-20-9-10-22(21(26)16-20)28-11-13-29(14-12-28)25(32)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,27,31).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide?
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 478.94 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 2084129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).