N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide

C23H26ClN5O5 — CID 17118026

IUPACN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1
InChIInChI=1S/C23H26ClN5O5/c1-16(30)26-6-8-27(9-7-26)20-5-3-18(15-19(20)24)25-23(31)17-2-4-21(22(14-17)29(32)33)28-10-12-34-13-11-28/h2-5,14-15H,6-13H2,1H3,(H,25,31)
InChIKeyREOVESVMSHRDJM-UHFFFAOYSA-N
MW487.94 g/mol
LogP3.01
Rot. Bonds5

About N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17118026) has the molecular formula C23H26ClN5O5 and a molecular weight of 487.94 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17118026
Molecular FormulaC23H26ClN5O5
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1
InChIInChI=1S/C23H26ClN5O5/c1-16(30)26-6-8-27(9-7-26)20-5-3-18(15-19(20)24)25-23(31)17-2-4-21(22(14-17)29(32)33)28-10-12-34-13-11-28/h2-5,14-15H,6-13H2,1H3,(H,25,31)
InChIKeyREOVESVMSHRDJM-UHFFFAOYSA-N
XLogP3.01
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17118026) is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is REOVESVMSHRDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5/c1-16(30)26-6-8-27(9-7-26)20-5-3-18(15-19(20)24)25-23(31)17-2-4-21(22(14-17)29(32)33)28-10-12-34-13-11-28/h2-5,14-15H,6-13H2,1H3,(H,25,31).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 487.94 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17118026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).