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

C23H26ClN5O5 — CID 17177066

IUPACN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H26ClN5O5/c1-16(30)26-7-9-28(10-8-26)22-18(24)3-2-4-19(22)25-23(31)17-5-6-20(21(15-17)29(32)33)27-11-13-34-14-12-27/h2-6,15H,7-14H2,1H3,(H,25,31)
InChIKeyDQVAHXOYBQILAG-UHFFFAOYSA-N
MW487.94 g/mol
LogP3.01
Rot. Bonds5

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

N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17177066) 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]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17177066
Molecular FormulaC23H26ClN5O5
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H26ClN5O5/c1-16(30)26-7-9-28(10-8-26)22-18(24)3-2-4-19(22)25-23(31)17-5-6-20(21(15-17)29(32)33)27-11-13-34-14-12-27/h2-6,15H,7-14H2,1H3,(H,25,31)
InChIKeyDQVAHXOYBQILAG-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17177067
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17177066) is N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide is CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is DQVAHXOYBQILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5/c1-16(30)26-7-9-28(10-8-26)22-18(24)3-2-4-19(22)25-23(31)17-5-6-20(21(15-17)29(32)33)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]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-(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-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17177066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).