2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide

C21H32ClN3O2 — CID 3919353

IUPAC2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
SMILESCCCCCCCC(=O)N1CCN(c2ccc(NC(=O)C(C)Cl)cc2)CC1
InChIInChI=1S/C21H32ClN3O2/c1-3-4-5-6-7-8-20(26)25-15-13-24(14-16-25)19-11-9-18(10-12-19)23-21(27)17(2)22/h9-12,17H,3-8,13-16H2,1-2H3,(H,23,27)
InChIKeyMTLWQOIVUKEKKS-UHFFFAOYSA-N
MW393.96 g/mol
LogP4.26
Rot. Bonds9

About 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide

2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide (PubChem CID 3919353) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
PubChem CID3919353
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
SMILESCCCCCCCC(=O)N1CCN(c2ccc(NC(=O)C(C)Cl)cc2)CC1
InChIInChI=1S/C21H32ClN3O2/c1-3-4-5-6-7-8-20(26)25-15-13-24(14-16-25)19-11-9-18(10-12-19)23-21(27)17(2)22/h9-12,17H,3-8,13-16H2,1-2H3,(H,23,27)
InChIKeyMTLWQOIVUKEKKS-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
CID 7356460
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide (CID 3919353) is 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide is CCCCCCCC(=O)N1CCN(c2ccc(NC(=O)C(C)Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is MTLWQOIVUKEKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-3-4-5-6-7-8-20(26)25-15-13-24(14-16-25)19-11-9-18(10-12-19)23-21(27)17(2)22/h9-12,17H,3-8,13-16H2,1-2H3,(H,23,27).
What are the key properties of 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide?
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 393.96 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 3919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).