N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide

C26H30ClN5O2 — CID 3245894

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30ClN5O2/c27-23-9-7-22(8-10-23)24-11-12-26(34)32(29-24)20-25(33)28-13-4-14-30-15-17-31(18-16-30)19-21-5-2-1-3-6-21/h1-3,5-12H,4,13-20H2,(H,28,33)
InChIKeyDWKHSKYUERWFEQ-UHFFFAOYSA-N
MW480.01 g/mol
LogP2.89
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 3245894) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID3245894
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30ClN5O2/c27-23-9-7-22(8-10-23)24-11-12-26(34)32(29-24)20-25(33)28-13-4-14-30-15-17-31(18-16-30)19-21-5-2-1-3-6-21/h1-3,5-12H,4,13-20H2,(H,28,33)
InChIKeyDWKHSKYUERWFEQ-UHFFFAOYSA-N
XLogP2.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Oxo-3-phenylpyridazin-1(6H)-yl)-N-(1-phenylethyl)ethanimidic acid
CID 5053474
N-butyl-2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide
CID 4422323
6-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3(2H)-one
CID 3238871
N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 3240872
5-[4-(4-chlorobenzoyl)piperazino]-6-phenyl-3(2H)-pyridazinone
CID 3700021
N-{2-[4-(3-Chlorophenyl)piperazin-1-YL]ethyl}-2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-YL)acetamide
CID 4067222
3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-[3-(diethylamino)propyl]propanamide
CID 5046060
3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-(1-phenylethyl)propanamide
CID 5046315
4-chloro-N-{2-oxo-2-[(2E)-2-(1-phenylbutylidene)hydrazino]ethyl}benzamide
CID 9599141
2-[3-(4-Chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazin-1-YL]-N-[(4-fluorophenyl)methyl]acetamide
CID 16000055
N-[(4-chlorophenyl)methyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 16031381
2-[3-(4-Chlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazin-1-YL]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 16034248

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide (CID 3245894) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is DWKHSKYUERWFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c27-23-9-7-22(8-10-23)24-11-12-26(34)32(29-24)20-25(33)28-13-4-14-30-15-17-31(18-16-30)19-21-5-2-1-3-6-21/h1-3,5-12H,4,13-20H2,(H,28,33).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 480.01 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 3245894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).