2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

C20H33FN4O2+2 — CID 8711156

IUPAC2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)N(C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)C(C)C
InChIInChI=1S/C20H31FN4O2/c1-15(2)25(16(3)4)20(27)14-24-10-8-23(9-11-24)13-19(26)22-18-7-5-6-17(21)12-18/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H,22,26)/p+2
InChIKeyVMRNCBJKCRHZNW-UHFFFAOYSA-P
MW380.51 g/mol
LogP-0.81
Rot. Bonds7

About 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8711156) has the molecular formula C20H33FN4O2+2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8711156
Molecular FormulaC20H33FN4O2+2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC Name2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)N(C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)C(C)C
InChIInChI=1S/C20H31FN4O2/c1-15(2)25(16(3)4)20(27)14-24-10-8-23(9-11-24)13-19(26)22-18-7-5-6-17(21)12-18/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H,22,26)/p+2
InChIKeyVMRNCBJKCRHZNW-UHFFFAOYSA-P
XLogP-0.81
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711246
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9433590
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9433624
2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690487
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
N-(3-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2698019
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8711156) is 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is CC(C)N(C(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)C(C)C.
What is the InChIKey of 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VMRNCBJKCRHZNW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H31FN4O2/c1-15(2)25(16(3)4)20(27)14-24-10-8-23(9-11-24)13-19(26)22-18-7-5-6-17(21)12-18/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H,22,26)/p+2.
What are the key properties of 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 380.51 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8711156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).