1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone

C16H24ClN3O — CID 62907806

IUPAC1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCCNC(C)c1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1
InChIInChI=1S/C16H24ClN3O/c1-4-18-12(2)14-5-6-16(15(17)11-14)20-9-7-19(8-10-20)13(3)21/h5-6,11-12,18H,4,7-10H2,1-3H3
InChIKeyXDHFKVVAOJHJIZ-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 62907806) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
PubChem CID62907806
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCCNC(C)c1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1
InChIInChI=1S/C16H24ClN3O/c1-4-18-12(2)14-5-6-16(15(17)11-14)20-9-7-19(8-10-20)13(3)21/h5-6,11-12,18H,4,7-10H2,1-3H3
InChIKeyXDHFKVVAOJHJIZ-UHFFFAOYSA-N
XLogP2.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 43284244
1-[4-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956165
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533117
1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956361
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106670009
1-[4-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]piperazin-1-yl]ethanone
CID 79590209
1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 62908315
1-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 62909682
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone (CID 62907806) is 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone is CCNC(C)c1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1.
What is the InChIKey of 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is XDHFKVVAOJHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-4-18-12(2)14-5-6-16(15(17)11-14)20-9-7-19(8-10-20)13(3)21/h5-6,11-12,18H,4,7-10H2,1-3H3.
What are the key properties of 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 309.84 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 62907806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).