(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

C20H26N3O3+ — CID 9431677

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-14-6-7-15(2)17(13-14)21-19(24)16(3)22-8-10-23(11-9-22)20(25)18-5-4-12-26-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyQEHPLNYLHSQQMG-INIZCTEOSA-O
MW356.45 g/mol
LogP1.26
Rot. Bonds4

About (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9431677) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9431677
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-14-6-7-15(2)17(13-14)21-19(24)16(3)22-8-10-23(11-9-22)20(25)18-5-4-12-26-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyQEHPLNYLHSQQMG-INIZCTEOSA-O
XLogP1.26
TPSA66.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431790
(2S)-N-ethyl-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 8549233
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2R)-N-(2,4-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 9431689
(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9431911
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
(2R)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431809
N-[(2S)-1-(2,5-dimethylanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138220
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2463960
N-(2-amino-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108532723
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 4881494
1-(2,5-dimethylphenyl)-3-(furan-2-yl)urea
CID 108868559

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide (CID 9431677) is (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is QEHPLNYLHSQQMG-INIZCTEOSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-14-6-7-15(2)17(13-14)21-19(24)16(3)22-8-10-23(11-9-22)20(25)18-5-4-12-26-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 356.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9431677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).