1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone

C19H31N3O — CID 109004221

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
SMILESCCCCCNCC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C19H31N3O/c1-4-5-6-10-20-15-19(23)22-13-11-21(12-14-22)18-9-7-8-16(2)17(18)3/h7-9,20H,4-6,10-15H2,1-3H3
InChIKeyRSSFUXGJFXNOTL-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.73
Rot. Bonds7

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone (PubChem CID 109004221) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
PubChem CID109004221
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
SMILESCCCCCNCC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C19H31N3O/c1-4-5-6-10-20-15-19(23)22-13-11-21(12-14-22)18-9-7-8-16(2)17(18)3/h7-9,20H,4-6,10-15H2,1-3H3
InChIKeyRSSFUXGJFXNOTL-UHFFFAOYSA-N
XLogP2.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone
CID 108994088
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methylamino]ethanone
CID 108998529
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[2-(1H-indol-3-yl)ethylamino]ethanone
CID 109002291
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone (CID 109004221) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone is CCCCCNCC(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone?
The InChIKey is RSSFUXGJFXNOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-4-5-6-10-20-15-19(23)22-13-11-21(12-14-22)18-9-7-8-16(2)17(18)3/h7-9,20H,4-6,10-15H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone has a molecular weight of 317.48 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone is sourced from PubChem (CID 109004221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).