1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone

C17H27N3O — CID 170862133

IUPAC1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCNc1ccc(C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-3-4-9-18-16-7-5-15(6-8-16)17(21)14-20-12-10-19(2)11-13-20/h5-8,18H,3-4,9-14H2,1-2H3
InChIKeyLNGYUABBHKIQHC-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.33
Rot. Bonds7

About 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone

1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170862133) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170862133
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCNc1ccc(C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-3-4-9-18-16-7-5-15(6-8-16)17(21)14-20-12-10-19(2)11-13-20/h5-8,18H,3-4,9-14H2,1-2H3
InChIKeyLNGYUABBHKIQHC-UHFFFAOYSA-N
XLogP2.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
CID 170861609
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
2-(4-methylpiperazin-1-yl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 170861866
2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]propanamide
CID 110314912
2-(4-methylpiperazin-1-yl)-1-[4-(methylsulfamoylamino)phenyl]ethanone
CID 110634329
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]cyclohexanecarboxamide
CID 110314916
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylpropanamide
CID 110314943
1-(4-bromophenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43219918

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone (CID 170862133) is 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone is CCCCNc1ccc(C(=O)CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is LNGYUABBHKIQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-4-9-18-16-7-5-15(6-8-16)17(21)14-20-12-10-19(2)11-13-20/h5-8,18H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170862133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).