N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide

C18H28ClN3O — CID 2066745

IUPACN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
InChIInChI=1S/C18H28ClN3O/c1-3-5-6-7-18(23)20-15-8-9-17(16(19)14-15)22-12-10-21(4-2)11-13-22/h8-9,14H,3-7,10-13H2,1-2H3,(H,20,23)
InChIKeyYYYAVCKEQQNXIB-UHFFFAOYSA-N
MW337.90 g/mol
LogP4.00
Rot. Bonds7

About N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide

N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide (PubChem CID 2066745) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide
PubChem CID2066745
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
InChIInChI=1S/C18H28ClN3O/c1-3-5-6-7-18(23)20-15-8-9-17(16(19)14-15)22-12-10-21(4-2)11-13-22/h8-9,14H,3-7,10-13H2,1-2H3,(H,20,23)
InChIKeyYYYAVCKEQQNXIB-UHFFFAOYSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 54.00
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide (CID 2066745) is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide is CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide?
The InChIKey is YYYAVCKEQQNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-3-5-6-7-18(23)20-15-8-9-17(16(19)14-15)22-12-10-21(4-2)11-13-22/h8-9,14H,3-7,10-13H2,1-2H3,(H,20,23).
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide?
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide has a molecular weight of 337.90 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]hexanamide is sourced from PubChem (CID 2066745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).