3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide

C22H24Cl3N3O3 — CID 5116507

IUPAC3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H24Cl3N3O3/c1-13(2)22(30)28-8-6-27(7-9-28)19-5-4-15(12-16(19)23)26-21(29)14-10-17(24)20(31-3)18(25)11-14/h4-5,10-13H,6-9H2,1-3H3,(H,26,29)
InChIKeyVKRLXZXLYAXVOL-UHFFFAOYSA-N
MW484.81 g/mol
LogP5.21
Rot. Bonds5

About 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide

3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 5116507) has the molecular formula C22H24Cl3N3O3 and a molecular weight of 484.81 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
PubChem CID5116507
Molecular FormulaC22H24Cl3N3O3
Molecular Weight484.81 g/mol
Exact Mass483.09
IUPAC Name3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H24Cl3N3O3/c1-13(2)22(30)28-8-6-27(7-9-28)19-5-4-15(12-16(19)23)26-21(29)14-10-17(24)20(31-3)18(25)11-14/h4-5,10-13H,6-9H2,1-3H3,(H,26,29)
InChIKeyVKRLXZXLYAXVOL-UHFFFAOYSA-N
XLogP5.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 17050417
3,5-dichloro-N-(3-chloro-4-methylphenyl)-4-methoxybenzamide
CID 672349
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17319211
3,5-dichloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 3966060

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide (CID 5116507) is 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
The InChIKey is VKRLXZXLYAXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O3/c1-13(2)22(30)28-8-6-27(7-9-28)19-5-4-15(12-16(19)23)26-21(29)14-10-17(24)20(31-3)18(25)11-14/h4-5,10-13H,6-9H2,1-3H3,(H,26,29).
What are the key properties of 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 484.81 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 5116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).