4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one

C15H22ClN3O — CID 63606655

IUPAC4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCCNCc1c(Cl)cccc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C15H22ClN3O/c1-4-17-10-11-12(16)6-5-7-13(11)19-9-8-18-14(20)15(19,2)3/h5-7,17H,4,8-10H2,1-3H3,(H,18,20)
InChIKeyRIFBOKGYAQYVOH-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.16
Rot. Bonds4

About 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one

4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63606655) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID63606655
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCCNCc1c(Cl)cccc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C15H22ClN3O/c1-4-17-10-11-12(16)6-5-7-13(11)19-9-8-18-14(20)15(19,2)3/h5-7,17H,4,8-10H2,1-3H3,(H,18,20)
InChIKeyRIFBOKGYAQYVOH-UHFFFAOYSA-N
XLogP2.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Nbd-556
CID 1570601
Butanilicaine
CID 22379
N-(4-Chloro-3-Fluorophenyl)-N'-(1,2,2,6,6-Pentamethylpiperidin-4-Yl)ethanediamide
CID 46200212
N-(3-chloro-2-methylphenyl)-3-morpholin-4-ylpropanamide
CID 882910
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 883553
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
N-(3-chlorophenyl)-2-piperidin-1-ylacetamide
CID 16188853
N-(3-chloro-4-methylphenyl)-2-morpholinoacetamide
CID 412741
N-(4-Chloro-2-methyl-phenyl)-2-pyrrolidin-1-yl-acetamide
CID 6493742
2-(4-Benzyl-1-piperazinyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 1206470
N-(3-chloro-2-methylphenyl)acetamide
CID 81969
N-(3-chloro-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 237729

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 63606655) is 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one is CCNCc1c(Cl)cccc1N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is RIFBOKGYAQYVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-4-17-10-11-12(16)6-5-7-13(11)19-9-8-18-14(20)15(19,2)3/h5-7,17H,4,8-10H2,1-3H3,(H,18,20).
What are the key properties of 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one?
4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 295.81 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).