N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide

C23H26ClN5O5 — CID 17177067

IUPACN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C23H26ClN5O5/c1-16(30)26-7-9-28(10-8-26)22-19(24)3-2-4-20(22)25-23(31)18-15-17(29(32)33)5-6-21(18)27-11-13-34-14-12-27/h2-6,15H,7-14H2,1H3,(H,25,31)
InChIKeyOQSWUGBURJVBDL-UHFFFAOYSA-N
MW487.94 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 17177067) has the molecular formula C23H26ClN5O5 and a molecular weight of 487.94 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID17177067
Molecular FormulaC23H26ClN5O5
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C23H26ClN5O5/c1-16(30)26-7-9-28(10-8-26)22-19(24)3-2-4-20(22)25-23(31)18-15-17(29(32)33)5-6-21(18)27-11-13-34-14-12-27/h2-6,15H,7-14H2,1H3,(H,25,31)
InChIKeyOQSWUGBURJVBDL-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-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2978884
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
2-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-5-nitrobenzamide
CID 3596700
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 17177067) is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide is CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is OQSWUGBURJVBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5/c1-16(30)26-7-9-28(10-8-26)22-19(24)3-2-4-20(22)25-23(31)18-15-17(29(32)33)5-6-21(18)27-11-13-34-14-12-27/h2-6,15H,7-14H2,1H3,(H,25,31).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-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-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 17177067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).