(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone

C18H28N2O3 — CID 113074998

IUPAC(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C18H28N2O3/c1-14(2)8-9-19-10-12-20(13-11-19)18(21)17-15(22-3)6-5-7-16(17)23-4/h5-7,14H,8-13H2,1-4H3
InChIKeyOXJFTTAHZRMUEX-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.51
Rot. Bonds6

About (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone

(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone (PubChem CID 113074998) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
PubChem CID113074998
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C18H28N2O3/c1-14(2)8-9-19-10-12-20(13-11-19)18(21)17-15(22-3)6-5-7-16(17)23-4/h5-7,14H,8-13H2,1-4H3
InChIKeyOXJFTTAHZRMUEX-UHFFFAOYSA-N
XLogP2.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
(6-chloro-2-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 62233300
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366345
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
(2,6-dimethoxyphenyl)-[4-[[(2R)-4-[(2S)-2-hydroxypropyl]morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 92989583
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone (CID 113074998) is (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCN(CCC(C)C)CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
The InChIKey is OXJFTTAHZRMUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)8-9-19-10-12-20(13-11-19)18(21)17-15(22-3)6-5-7-16(17)23-4/h5-7,14H,8-13H2,1-4H3.
What are the key properties of (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone has a molecular weight of 320.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113074998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).