N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide

C15H22ClN3O — CID 82215065

IUPACN-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(Cl)CN2CCN(C)CC2)cc1
InChIInChI=1S/C15H22ClN3O/c1-12(20)17-14-5-3-13(4-6-14)15(16)11-19-9-7-18(2)8-10-19/h3-6,15H,7-11H2,1-2H3,(H,17,20)
InChIKeyZULTWIGFQVDXIM-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.17
Rot. Bonds4

About N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide

N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide (PubChem CID 82215065) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide
PubChem CID82215065
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC NameN-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(Cl)CN2CCN(C)CC2)cc1
InChIInChI=1S/C15H22ClN3O/c1-12(20)17-14-5-3-13(4-6-14)15(16)11-19-9-7-18(2)8-10-19/h3-6,15H,7-11H2,1-2H3,(H,17,20)
InChIKeyZULTWIGFQVDXIM-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-2-(4-methoxyphenyl)ethyl]-4-methylpiperazine
CID 82214808
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide
CID 139757852
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 46873575
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-[3-(4-acetamidophenyl)-1,3-dichloro-2-oxopropyl]phenyl]acetamide
CID 139644819
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461
2,2,2-trichloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743657

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide (CID 82215065) is N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide is CC(=O)Nc1ccc(C(Cl)CN2CCN(C)CC2)cc1.
What is the InChIKey of N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide?
The InChIKey is ZULTWIGFQVDXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-12(20)17-14-5-3-13(4-6-14)15(16)11-19-9-7-18(2)8-10-19/h3-6,15H,7-11H2,1-2H3,(H,17,20).
What are the key properties of N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide?
N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide has a molecular weight of 295.81 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 82215065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).