3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide

C21H24ClN3O2 — CID 4312093

IUPAC3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-3-20(26)25-12-10-24(11-13-25)18-8-6-17(7-9-18)23-21(27)16-5-4-15(2)19(22)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)
InChIKeyQHTOROYJJHVRSA-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.96
Rot. Bonds4

About 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide

3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 4312093) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
PubChem CID4312093
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-3-20(26)25-12-10-24(11-13-25)18-8-6-17(7-9-18)23-21(27)16-5-4-15(2)19(22)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)
InChIKeyQHTOROYJJHVRSA-UHFFFAOYSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3818372
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide (CID 4312093) is 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c(Cl)c3)cc2)CC1.
What is the InChIKey of 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is QHTOROYJJHVRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-3-20(26)25-12-10-24(11-13-25)18-8-6-17(7-9-18)23-21(27)16-5-4-15(2)19(22)14-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,27).
What are the key properties of 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 385.90 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 4312093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).