2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide

C13H16Cl3N3O — CID 104977240

IUPAC2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESC[C@H]1CN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CCN1
InChIInChI=1S/C13H16Cl3N3O/c1-8-6-19(3-2-17-8)7-13(20)18-12-5-10(15)9(14)4-11(12)16/h4-5,8,17H,2-3,6-7H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyPDHSYXXUDRSBOT-QMMMGPOBSA-N
MW336.65 g/mol
LogP2.88
Rot. Bonds3

About 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide

2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 104977240) has the molecular formula C13H16Cl3N3O and a molecular weight of 336.65 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID104977240
Molecular FormulaC13H16Cl3N3O
Molecular Weight336.65 g/mol
Exact Mass335.04
IUPAC Name2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESC[C@H]1CN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CCN1
InChIInChI=1S/C13H16Cl3N3O/c1-8-6-19(3-2-17-8)7-13(20)18-12-5-10(15)9(14)4-11(12)16/h4-5,8,17H,2-3,6-7H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyPDHSYXXUDRSBOT-QMMMGPOBSA-N
XLogP2.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichlorophenyl)-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975276
N-(2-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65450158
N-(4-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976877
2-(3-methylpiperazin-1-yl)-N-(2,4,6-trichlorophenyl)acetamide;hydrochloride
CID 119924470
N-(3-chloro-4-methylphenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65448449
N-(4-acetyl-2,6-dichlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 15087720
N-(3-chlorophenyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976986
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65449046
N-(4-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924493
N-(2,4-dibromophenyl)-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975668
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924663
2-(3-methylpiperazin-1-yl)-N-pyrimidin-2-ylacetamide
CID 65450346

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide (CID 104977240) is 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide is C[C@H]1CN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CCN1.
What is the InChIKey of 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is PDHSYXXUDRSBOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16Cl3N3O/c1-8-6-19(3-2-17-8)7-13(20)18-12-5-10(15)9(14)4-11(12)16/h4-5,8,17H,2-3,6-7H2,1H3,(H,18,20)/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 336.65 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 104977240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).