N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide

C22H26ClN3O3 — CID 3161538

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3OC)cc2Cl)CC1
InChIInChI=1S/C22H26ClN3O3/c1-3-6-21(27)26-13-11-25(12-14-26)19-10-9-16(15-18(19)23)24-22(28)17-7-4-5-8-20(17)29-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,24,28)
InChIKeyVUVOUXAVSGHJTH-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.05
Rot. Bonds6

About N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide (PubChem CID 3161538) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
PubChem CID3161538
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3OC)cc2Cl)CC1
InChIInChI=1S/C22H26ClN3O3/c1-3-6-21(27)26-13-11-25(12-14-26)19-10-9-16(15-18(19)23)24-22(28)17-7-4-5-8-20(17)29-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,24,28)
InChIKeyVUVOUXAVSGHJTH-UHFFFAOYSA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.05
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

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide
CID 5185889
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
CID 17111799
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 3909607
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17111736

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide (CID 3161538) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3OC)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide?
The InChIKey is VUVOUXAVSGHJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-3-6-21(27)26-13-11-25(12-14-26)19-10-9-16(15-18(19)23)24-22(28)17-7-4-5-8-20(17)29-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide has a molecular weight of 415.92 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide is sourced from PubChem (CID 3161538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).