1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone

C22H31N5O2 — CID 42830327

IUPAC1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone
SMILESCOc1cccc(-c2ccc(N3CCN(C(=O)CNCCC(C)C)CC3)nn2)c1
InChIInChI=1S/C22H31N5O2/c1-17(2)9-10-23-16-22(28)27-13-11-26(12-14-27)21-8-7-20(24-25-21)18-5-4-6-19(15-18)29-3/h4-8,15,17,23H,9-14,16H2,1-3H3
InChIKeyHLFPTCFLSPZJNX-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.44
Rot. Bonds8

About 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone

1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone (PubChem CID 42830327) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone.

Molecular Properties

Compound Name1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone
PubChem CID42830327
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone
SMILESCOc1cccc(-c2ccc(N3CCN(C(=O)CNCCC(C)C)CC3)nn2)c1
InChIInChI=1S/C22H31N5O2/c1-17(2)9-10-23-16-22(28)27-13-11-26(12-14-27)21-8-7-20(24-25-21)18-5-4-6-19(15-18)29-3/h4-8,15,17,23H,9-14,16H2,1-3H3
InChIKeyHLFPTCFLSPZJNX-UHFFFAOYSA-N
XLogP2.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.44
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-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 42830342
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 42832805
N-ethyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 46001516
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 93157333
N-(2-methoxyethyl)-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 46001445
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 93157332
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42832811
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide
CID 93157315
1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea
CID 46001739
3-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 83281755
1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(2-methylbutylamino)ethanone
CID 42830298
N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 46001575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone?
The IUPAC name of 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone (CID 42830327) is 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone.
What is the SMILES notation for 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone?
The canonical SMILES for 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone is COc1cccc(-c2ccc(N3CCN(C(=O)CNCCC(C)C)CC3)nn2)c1.
What is the InChIKey of 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone?
The InChIKey is HLFPTCFLSPZJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17(2)9-10-23-16-22(28)27-13-11-26(12-14-27)21-8-7-20(24-25-21)18-5-4-6-19(15-18)29-3/h4-8,15,17,23H,9-14,16H2,1-3H3.
What are the key properties of 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone?
1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone has a molecular weight of 397.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone is sourced from PubChem (CID 42830327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).