N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide

C22H26ClN3O4 — CID 3161523

IUPACN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1
InChIInChI=1S/C22H26ClN3O4/c1-4-21(27)26-11-9-25(10-12-26)18-7-6-16(14-17(18)23)24-22(28)15-5-8-19(29-2)20(13-15)30-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,28)
InChIKeyAFSOCKQRLUFLHQ-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.67
Rot. Bonds6

About N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide

N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide (PubChem CID 3161523) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
PubChem CID3161523
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1
InChIInChI=1S/C22H26ClN3O4/c1-4-21(27)26-11-9-25(10-12-26)18-7-6-16(14-17(18)23)24-22(28)15-5-8-19(29-2)20(13-15)30-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,28)
InChIKeyAFSOCKQRLUFLHQ-UHFFFAOYSA-N
XLogP3.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 17117952
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide (CID 3161523) is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide?
The InChIKey is AFSOCKQRLUFLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-4-21(27)26-11-9-25(10-12-26)18-7-6-16(14-17(18)23)24-22(28)15-5-8-19(29-2)20(13-15)30-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,28).
What are the key properties of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide?
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide has a molecular weight of 431.92 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3161523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).