[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone

C16H24FN3O — CID 80710685

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(CCN(C)C)CC2)c1F
InChIInChI=1S/C16H24FN3O/c1-13-5-4-6-14(15(13)17)16(21)20-11-9-19(10-12-20)8-7-18(2)3/h4-6H,7-12H2,1-3H3
InChIKeyXDGJCAKSQSWBJD-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.45
Rot. Bonds4

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone (PubChem CID 80710685) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
PubChem CID80710685
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(CCN(C)C)CC2)c1F
InChIInChI=1S/C16H24FN3O/c1-13-5-4-6-14(15(13)17)16(21)20-11-9-19(10-12-20)8-7-18(2)3/h4-6H,7-12H2,1-3H3
InChIKeyXDGJCAKSQSWBJD-UHFFFAOYSA-N
XLogP1.45
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 115540648
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
[4-(2-fluoro-3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 154833021
(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60698518
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
[4-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711261

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone (CID 80710685) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(CCN(C)C)CC2)c1F.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is XDGJCAKSQSWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-13-5-4-6-14(15(13)17)16(21)20-11-9-19(10-12-20)8-7-18(2)3/h4-6H,7-12H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 293.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 80710685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).