[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone

C17H27N2O3+ — CID 6963378

IUPAC[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCC[C@@H](C)[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O3/c1-5-13(2)18-8-10-19(11-9-18)17(20)14-6-7-15(21-3)16(12-14)22-4/h6-7,12-13H,5,8-11H2,1-4H3/p+1/t13-/m1/s1
InChIKeyXVRZXWBWXZFCJX-CYBMUJFWSA-O
MW307.41 g/mol
LogP0.84
Rot. Bonds5

About [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 6963378) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID6963378
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCC[C@@H](C)[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O3/c1-5-13(2)18-8-10-19(11-9-18)17(20)14-6-7-15(21-3)16(12-14)22-4/h6-7,12-13H,5,8-11H2,1-4H3/p+1/t13-/m1/s1
InChIKeyXVRZXWBWXZFCJX-CYBMUJFWSA-O
XLogP0.84
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 55545946
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 6963378) is [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone is CC[C@@H](C)[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is XVRZXWBWXZFCJX-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-5-13(2)18-8-10-19(11-9-18)17(20)14-6-7-15(21-3)16(12-14)22-4/h6-7,12-13H,5,8-11H2,1-4H3/p+1/t13-/m1/s1.
What are the key properties of [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 307.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 6963378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).