(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide

C23H31FN4O2+2 — CID 9435262

IUPAC(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccccc3F)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-16-7-6-10-20(17(16)2)25-22(29)15-27-11-13-28(14-12-27)18(3)23(30)26-21-9-5-4-8-19(21)24/h4-10,18H,11-15H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-/m1/s1
InChIKeySWWOOALJWWONIP-GOSISDBHSA-P
MW414.53 g/mol
LogP0.19
Rot. Bonds6

About (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide

(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 9435262) has the molecular formula C23H31FN4O2+2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID9435262
Molecular FormulaC23H31FN4O2+2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccccc3F)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-16-7-6-10-20(17(16)2)25-22(29)15-27-11-13-28(14-12-27)18(3)23(30)26-21-9-5-4-8-19(21)24/h4-10,18H,11-15H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-/m1/s1
InChIKeySWWOOALJWWONIP-GOSISDBHSA-P
XLogP0.19
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
(2R)-N-(2-fluorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047010
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8694594
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9131013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide (CID 9435262) is (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccccc3F)CC2)c1C.
What is the InChIKey of (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is SWWOOALJWWONIP-GOSISDBHSA-P. The full InChI is InChI=1S/C23H29FN4O2/c1-16-7-6-10-20(17(16)2)25-22(29)15-27-11-13-28(14-12-27)18(3)23(30)26-21-9-5-4-8-19(21)24/h4-10,18H,11-15H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide?
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 9435262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).