2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one

C12H24N2O2 — CID 119580184

IUPAC2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCCCCOC(C)C(=O)N1CCNC(C)C1
InChIInChI=1S/C12H24N2O2/c1-4-5-8-16-11(3)12(15)14-7-6-13-10(2)9-14/h10-11,13H,4-9H2,1-3H3
InChIKeyVYYWTJABSATIED-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.01
Rot. Bonds5

About 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one

2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one (PubChem CID 119580184) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one
PubChem CID119580184
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCCCCOC(C)C(=O)N1CCNC(C)C1
InChIInChI=1S/C12H24N2O2/c1-4-5-8-16-11(3)12(15)14-7-6-13-10(2)9-14/h10-11,13H,4-9H2,1-3H3
InChIKeyVYYWTJABSATIED-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.01
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

2-(3-methylbutoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578968
1-[(3R)-3-aminopyrrolidin-1-yl]-2-butoxypropan-1-one
CID 119412902
(2R)-4-[(2R)-2-butoxypropanoyl]morpholine-2-carboxylic acid
CID 125150816
1-(4-aminopiperidin-1-yl)-2-butoxypropan-1-one;hydrochloride
CID 119376332
2-[4-(2-butoxypropanoyl)morpholin-2-yl]acetic acid
CID 119248222
2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 48675846
2-butoxy-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546364
1-piperazin-1-yl-2-(2-propan-2-yloxyethoxy)propan-1-one
CID 24702682
2-butoxy-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119624880
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
1-[(3R)-3-methylpiperazin-1-yl]-3-propoxypropan-1-one
CID 81427683
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one (CID 119580184) is 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one is CCCCOC(C)C(=O)N1CCNC(C)C1.
What is the InChIKey of 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one?
The InChIKey is VYYWTJABSATIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-5-8-16-11(3)12(15)14-7-6-13-10(2)9-14/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one?
2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one has a molecular weight of 228.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119580184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).