N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide

C26H25ClN4O6 — CID 17092794

IUPACN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C26H25ClN4O6/c1-36-23-10-4-18(27)16-21(23)26(33)30-13-11-29(12-14-30)20-7-5-19(6-8-20)28-25(32)17-3-9-24(37-2)22(15-17)31(34)35/h3-10,15-16H,11-14H2,1-2H3,(H,28,32)
InChIKeyLXKYMRSNKRIUTF-UHFFFAOYSA-N
MW524.96 g/mol
LogP4.48
Rot. Bonds7

About N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide

N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 17092794) has the molecular formula C26H25ClN4O6 and a molecular weight of 524.96 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID17092794
Molecular FormulaC26H25ClN4O6
Molecular Weight524.96 g/mol
Exact Mass524.15
IUPAC NameN-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C26H25ClN4O6/c1-36-23-10-4-18(27)16-21(23)26(33)30-13-11-29(12-14-30)20-7-5-19(6-8-20)28-25(32)17-3-9-24(37-2)22(15-17)31(34)35/h3-10,15-16H,11-14H2,1-2H3,(H,28,32)
InChIKeyLXKYMRSNKRIUTF-UHFFFAOYSA-N
XLogP4.48
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 54.48
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

3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17092844
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17092762
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide (CID 17092794) is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is LXKYMRSNKRIUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O6/c1-36-23-10-4-18(27)16-21(23)26(33)30-13-11-29(12-14-30)20-7-5-19(6-8-20)28-25(32)17-3-9-24(37-2)22(15-17)31(34)35/h3-10,15-16H,11-14H2,1-2H3,(H,28,32).
What are the key properties of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 524.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 17092794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).