4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide

C18H28N4O2 — CID 95320635

IUPAC4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN([C@@H](C)C(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C18H28N4O2/c1-5-19-18(24)22-10-8-21(9-11-22)15(4)17(23)20-16-12-13(2)6-7-14(16)3/h6-7,12,15H,5,8-11H2,1-4H3,(H,19,24)(H,20,23)/t15-/m0/s1
InChIKeyFREUPWCWYVIILI-HNNXBMFYSA-N
MW332.45 g/mol
LogP1.98
Rot. Bonds4

About 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide

4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 95320635) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID95320635
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN([C@@H](C)C(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C18H28N4O2/c1-5-19-18(24)22-10-8-21(9-11-22)15(4)17(23)20-16-12-13(2)6-7-14(16)3/h6-7,12,15H,5,8-11H2,1-4H3,(H,19,24)(H,20,23)/t15-/m0/s1
InChIKeyFREUPWCWYVIILI-HNNXBMFYSA-N
XLogP1.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]propanamide
CID 36877338
N-(2,5-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 45281660
N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110891637
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
N-(2,5-dimethylphenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55432044
N-(2,5-dimethylphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 110020032
N-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]propanamide
CID 55865034
N-(3-chloro-4-methylphenyl)-4-[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 97099947
2-(4-acetylpiperazin-1-yl)-N-(2-methylphenyl)propanamide
CID 51167865
N-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880134
(2R)-2-(azocan-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9460338

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide (CID 95320635) is 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN([C@@H](C)C(=O)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is FREUPWCWYVIILI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-5-19-18(24)22-10-8-21(9-11-22)15(4)17(23)20-16-12-13(2)6-7-14(16)3/h6-7,12,15H,5,8-11H2,1-4H3,(H,19,24)(H,20,23)/t15-/m0/s1.
What are the key properties of 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide?
4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 95320635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).