3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide

C21H28N4O5 — CID 167957375

IUPAC3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)NC2CCN(C3CC(=O)NC3=O)CC2)NC(C)=O)cc1
InChIInChI=1S/C21H28N4O5/c1-13(26)22-17(14-3-5-16(30-2)6-4-14)11-19(27)23-15-7-9-25(10-8-15)18-12-20(28)24-21(18)29/h3-6,15,17-18H,7-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28,29)
InChIKeyHUPQMOFSGKIQIN-UHFFFAOYSA-N
MW416.48 g/mol
LogP0.26
Rot. Bonds7

About 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide

3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 167957375) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID167957375
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)NC2CCN(C3CC(=O)NC3=O)CC2)NC(C)=O)cc1
InChIInChI=1S/C21H28N4O5/c1-13(26)22-17(14-3-5-16(30-2)6-4-14)11-19(27)23-15-7-9-25(10-8-15)18-12-20(28)24-21(18)29/h3-6,15,17-18H,7-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28,29)
InChIKeyHUPQMOFSGKIQIN-UHFFFAOYSA-N
XLogP0.26
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-acetamido-N-cyclooctyl-3-(4-methoxyphenyl)propanamide
CID 51622723
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
3-acetamido-3-(4-chlorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 55945836
(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 51951550
(3S)-3-acetamido-N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 51951548
3-acetamido-N-(1-adamantylmethyl)-3-(4-methoxyphenyl)propanamide
CID 42887045
3-acetamido-N-(1-benzoylpiperidin-4-yl)-3-(4-bromophenyl)propanamide
CID 112803125
N-[3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24513313
3-acetamido-3-(4-bromophenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389659
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-(4-phenoxyphenyl)propanamide
CID 30685077
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 29466251
4-amino-N-cyclopropyl-3-(4-methoxyphenyl)butanamide
CID 112511397

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide (CID 167957375) is 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)NC2CCN(C3CC(=O)NC3=O)CC2)NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is HUPQMOFSGKIQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-13(26)22-17(14-3-5-16(30-2)6-4-14)11-19(27)23-15-7-9-25(10-8-15)18-12-20(28)24-21(18)29/h3-6,15,17-18H,7-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,28,29).
What are the key properties of 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide?
3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 416.48 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 167957375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).