2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone

C17H26N2O2 — CID 86285799

IUPAC2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
SMILESCCCCOCC(=O)N1CCN(C)C(c2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-3-4-12-21-14-17(20)19-11-10-18(2)16(13-19)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyYYZSHDCPFNHOJI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.32
Rot. Bonds6

About 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone

2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone (PubChem CID 86285799) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
PubChem CID86285799
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
SMILESCCCCOCC(=O)N1CCN(C)C(c2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-3-4-12-21-14-17(20)19-11-10-18(2)16(13-19)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyYYZSHDCPFNHOJI-UHFFFAOYSA-N
XLogP2.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
1-(4-methyl-3-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 77095873
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
CID 97278011
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(3R)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 99929273
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
3-(4-methylphenyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416826
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168313
3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 124988091
5,5-dimethyl-3-[2-[(3R)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 124964953
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120743551

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone (CID 86285799) is 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone is CCCCOCC(=O)N1CCN(C)C(c2ccccc2)C1.
What is the InChIKey of 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone?
The InChIKey is YYZSHDCPFNHOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-12-21-14-17(20)19-11-10-18(2)16(13-19)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3.
What are the key properties of 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone?
2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 86285799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).