7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one

C19H30ClN3O — CID 119894426

IUPAC7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
SMILESCC(c1ccc(Cl)cc1)N1CCN(C(=O)CCCCCCN)CC1
InChIInChI=1S/C19H30ClN3O/c1-16(17-7-9-18(20)10-8-17)22-12-14-23(15-13-22)19(24)6-4-2-3-5-11-21/h7-10,16H,2-6,11-15,21H2,1H3
InChIKeyHKYMTALBQMEOIU-UHFFFAOYSA-N
MW351.92 g/mol
LogP3.45
Rot. Bonds8

About 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one

7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one (PubChem CID 119894426) has the molecular formula C19H30ClN3O and a molecular weight of 351.92 g/mol. Its IUPAC name is 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
PubChem CID119894426
Molecular FormulaC19H30ClN3O
Molecular Weight351.92 g/mol
Exact Mass351.21
IUPAC Name7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
SMILESCC(c1ccc(Cl)cc1)N1CCN(C(=O)CCCCCCN)CC1
InChIInChI=1S/C19H30ClN3O/c1-16(17-7-9-18(20)10-8-17)22-12-14-23(15-13-22)19(24)6-4-2-3-5-11-21/h7-10,16H,2-6,11-15,21H2,1H3
InChIKeyHKYMTALBQMEOIU-UHFFFAOYSA-N
XLogP3.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one (CID 119894426) is 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one is CC(c1ccc(Cl)cc1)N1CCN(C(=O)CCCCCCN)CC1.
What is the InChIKey of 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one?
The InChIKey is HKYMTALBQMEOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O/c1-16(17-7-9-18(20)10-8-17)22-12-14-23(15-13-22)19(24)6-4-2-3-5-11-21/h7-10,16H,2-6,11-15,21H2,1H3.
What are the key properties of 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one?
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one has a molecular weight of 351.92 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 119894426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).