(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one

C22H27N3O3 — CID 126428549

IUPAC(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
SMILESCCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(-c2cncc(OC)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-4-5-6-20-22(27)24(2)11-12-25(20)21(26)17-9-7-16(8-10-17)18-13-19(28-3)15-23-14-18/h7-10,13-15,20H,4-6,11-12H2,1-3H3/t20-/m1/s1
InChIKeyBICCCSFVYWYGIA-HXUWFJFHSA-N
MW381.48 g/mol
LogP3.23
Rot. Bonds6

About (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one

(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one (PubChem CID 126428549) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
PubChem CID126428549
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
SMILESCCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(-c2cncc(OC)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-4-5-6-20-22(27)24(2)11-12-25(20)21(26)17-9-7-16(8-10-17)18-13-19(28-3)15-23-14-18/h7-10,13-15,20H,4-6,11-12H2,1-3H3/t20-/m1/s1
InChIKeyBICCCSFVYWYGIA-HXUWFJFHSA-N
XLogP3.23
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-4-[4-(2-methoxyphenyl)benzoyl]-1-methylpiperazin-2-one
CID 131897843
3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
CID 70745000
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
3-butyl-1-methyl-4-[4-(phenoxymethyl)benzoyl]piperazin-2-one
CID 131941063
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
CID 97207797
4-(3H-benzimidazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70756865
methyl 3-[[(2R)-2-butyl-4-methyl-3-oxopiperazine-1-carbonyl]amino]-4-methoxybenzoate
CID 97436839
2-butyl-N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxopiperazine-1-carboxamide
CID 70737300
3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 70741313
4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70778714
(3R)-3-butyl-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-methylpiperazin-2-one
CID 97118417

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one?
The IUPAC name of (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one (CID 126428549) is (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one is CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(-c2cncc(OC)c2)cc1.
What is the InChIKey of (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one?
The InChIKey is BICCCSFVYWYGIA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-5-6-20-22(27)24(2)11-12-25(20)21(26)17-9-7-16(8-10-17)18-13-19(28-3)15-23-14-18/h7-10,13-15,20H,4-6,11-12H2,1-3H3/t20-/m1/s1.
What are the key properties of (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one?
(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one has a molecular weight of 381.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 126428549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).