N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide

C24H23ClN4O3 — CID 60509898

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide
SMILESCOc1ccc(Nc2ccccc2C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C24H23ClN4O3/c1-32-18-9-6-16(7-10-18)27-21-5-3-2-4-19(21)24(31)28-17-8-11-22(20(25)14-17)29-13-12-26-23(30)15-29/h2-11,14,27H,12-13,15H2,1H3,(H,26,30)(H,28,31)
InChIKeyIMVFUJGCDGVTRV-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.28
Rot. Bonds6

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide (PubChem CID 60509898) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide
PubChem CID60509898
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide
SMILESCOc1ccc(Nc2ccccc2C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C24H23ClN4O3/c1-32-18-9-6-16(7-10-18)27-21-5-3-2-4-19(21)24(31)28-17-8-11-22(20(25)14-17)29-13-12-26-23(30)15-29/h2-11,14,27H,12-13,15H2,1H3,(H,26,30)(H,28,31)
InChIKeyIMVFUJGCDGVTRV-UHFFFAOYSA-N
XLogP4.28
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
2-chloro-N-[2-(4-methoxyanilino)phenyl]benzamide
CID 86081867
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55661587
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78883751
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46467787
5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide
CID 59205015

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide (CID 60509898) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide is COc1ccc(Nc2ccccc2C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide?
The InChIKey is IMVFUJGCDGVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-32-18-9-6-16(7-10-18)27-21-5-3-2-4-19(21)24(31)28-17-8-11-22(20(25)14-17)29-13-12-26-23(30)15-29/h2-11,14,27H,12-13,15H2,1H3,(H,26,30)(H,28,31).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide has a molecular weight of 450.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide is sourced from PubChem (CID 60509898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).