4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide

C18H27N4O2+ — CID 7513687

IUPAC4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
SMILESCC[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C18H26N4O2/c1-3-20-8-10-21(11-9-20)18(24)19-15-12-17(23)22(13-15)16-6-4-14(2)5-7-16/h4-7,15H,3,8-13H2,1-2H3,(H,19,24)/p+1/t15-/m0/s1
InChIKeyMBXYDBQBOFJNFU-HNNXBMFYSA-O
MW331.44 g/mol
LogP0.03
Rot. Bonds3

About 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide

4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide (PubChem CID 7513687) has the molecular formula C18H27N4O2+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
PubChem CID7513687
Molecular FormulaC18H27N4O2+
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
SMILESCC[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C18H26N4O2/c1-3-20-8-10-21(11-9-20)18(24)19-15-12-17(23)22(13-15)16-6-4-14(2)5-7-16/h4-7,15H,3,8-13H2,1-2H3,(H,19,24)/p+1/t15-/m0/s1
InChIKeyMBXYDBQBOFJNFU-HNNXBMFYSA-O
XLogP0.03
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide with MolForge

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Related Compounds

ethyl 4-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7513689
4-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 43969378
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
CID 7548682
methyl 1-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7513661
4-(4-acetylphenyl)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7162491
ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7547862
4-(3-chlorophenyl)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7490033
4-(furan-2-carbonyl)-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7209116
4-methyl-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547112
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
CID 7215989
3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7513595
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
CID 7244371

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
The IUPAC name of 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide (CID 7513687) is 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide is CC[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1.
What is the InChIKey of 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
The InChIKey is MBXYDBQBOFJNFU-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H26N4O2/c1-3-20-8-10-21(11-9-20)18(24)19-15-12-17(23)22(13-15)16-6-4-14(2)5-7-16/h4-7,15H,3,8-13H2,1-2H3,(H,19,24)/p+1/t15-/m0/s1.
What are the key properties of 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide?
4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7513687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).