2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one

C12H21N3O — CID 114536814

IUPAC2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H21N3O/c1-5-6-11(13)12(16)15-7-9(2)14(4)10(3)8-15/h1,9-11H,6-8,13H2,2-4H3
InChIKeySWIXMSXHNUHSHE-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.11
Rot. Bonds2

About 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one

2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one (PubChem CID 114536814) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one
PubChem CID114536814
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H21N3O/c1-5-6-11(13)12(16)15-7-9(2)14(4)10(3)8-15/h1,9-11H,6-8,13H2,2-4H3
InChIKeySWIXMSXHNUHSHE-UHFFFAOYSA-N
XLogP-0.11
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 104937377
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536652
1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
CID 130702966
4-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536787
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
cyclopropyl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 130678865
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 79181119
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
CID 131028451
3-(ethylamino)-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536739
3-amino-4-(3,4-dimethylpyrrolidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957492

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one (CID 114536814) is 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one is C#CCC(N)C(=O)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one?
The InChIKey is SWIXMSXHNUHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-6-11(13)12(16)15-7-9(2)14(4)10(3)8-15/h1,9-11H,6-8,13H2,2-4H3.
What are the key properties of 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one?
2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one has a molecular weight of 223.32 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one is sourced from PubChem (CID 114536814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).