1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one

C18H25N3O2 — CID 172889355

IUPAC1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccnc(C(C)(C)C)c2)C[C@H]1C
InChIInChI=1S/C18H25N3O2/c1-6-16(22)21-10-9-20(12-13(21)2)17(23)14-7-8-19-15(11-14)18(3,4)5/h6-8,11,13H,1,9-10,12H2,2-5H3/t13-/m1/s1
InChIKeyZUBOEXZROAUXSX-CYBMUJFWSA-N
MW315.42 g/mol
LogP2.24
Rot. Bonds2

About 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 172889355) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID172889355
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccnc(C(C)(C)C)c2)C[C@H]1C
InChIInChI=1S/C18H25N3O2/c1-6-16(22)21-10-9-20(12-13(21)2)17(23)14-7-8-19-15(11-14)18(3,4)5/h6-8,11,13H,1,9-10,12H2,2-5H3/t13-/m1/s1
InChIKeyZUBOEXZROAUXSX-CYBMUJFWSA-N
XLogP2.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889356
(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
CID 4731353
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
1-[(2R)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889365
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
CID 164591697
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124876680

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 172889355) is 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2ccnc(C(C)(C)C)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZUBOEXZROAUXSX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-6-16(22)21-10-9-20(12-13(21)2)17(23)14-7-8-19-15(11-14)18(3,4)5/h6-8,11,13H,1,9-10,12H2,2-5H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 315.42 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).