N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide

C22H23ClN4O — CID 134006985

IUPACN-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cc3ccccc3c(Cl)n2)CC1)NCc1ccccc1
InChIInChI=1S/C22H23ClN4O/c23-22-19-9-5-4-8-18(19)14-20(25-22)27-12-10-26(11-13-27)16-21(28)24-15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,24,28)
InChIKeyHDVUMPKDXFNLIQ-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.33
Rot. Bonds5

About N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide

N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide (PubChem CID 134006985) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
PubChem CID134006985
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cc3ccccc3c(Cl)n2)CC1)NCc1ccccc1
InChIInChI=1S/C22H23ClN4O/c23-22-19-9-5-4-8-18(19)14-20(25-22)27-12-10-26(11-13-27)16-21(28)24-15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,24,28)
InChIKeyHDVUMPKDXFNLIQ-UHFFFAOYSA-N
XLogP3.33
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-2-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 133433117
N-benzyl-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetamide
CID 51323012
2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30756630
N-benzyl-2-(4-pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 75391386
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-benzyl-2-[4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 24607580
N-benzyl-2-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29487883
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
N-benzyl-2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 167974239
N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide
CID 37118871
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
N-benzyl-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]acetamide
CID 166605994

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide (CID 134006985) is N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2cc3ccccc3c(Cl)n2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide?
The InChIKey is HDVUMPKDXFNLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-22-19-9-5-4-8-18(19)14-20(25-22)27-12-10-26(11-13-27)16-21(28)24-15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,24,28).
What are the key properties of N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide?
N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide has a molecular weight of 394.91 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 134006985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).