N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide

C27H36N2O4 — CID 23972675

IUPACN-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
SMILESCCOc1ccc(N2C(=O)CC(N(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C27H36N2O4/c1-5-33-21-8-6-20(7-9-21)28-23(30)13-22(24(28)31)29(26(2,3)4)25(32)27-14-17-10-18(15-27)12-19(11-17)16-27/h6-9,17-19,22H,5,10-16H2,1-4H3
InChIKeyXVRQJZMVYCOUAW-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.56
Rot. Bonds5

About N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide

N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide (PubChem CID 23972675) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
PubChem CID23972675
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
SMILESCCOc1ccc(N2C(=O)CC(N(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C27H36N2O4/c1-5-33-21-8-6-20(7-9-21)28-23(30)13-22(24(28)31)29(26(2,3)4)25(32)27-14-17-10-18(15-27)12-19(11-17)16-27/h6-9,17-19,22H,5,10-16H2,1-4H3
InChIKeyXVRQJZMVYCOUAW-UHFFFAOYSA-N
XLogP4.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23743864
N-butan-2-yl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23944632
N-cyclopropyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23774586
N-cyclopropyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23942969
N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 51399934
N-butan-2-yl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)adamantane-1-carboxamide
CID 23972673
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 23916670
(3S)-1-(4-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 930931
4-methoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzamide
CID 23832270
3-(1-adamantylmethylamino)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 596451
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-2-phenoxyacetamide
CID 23830896
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 23859178

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide (CID 23972675) is N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide is CCOc1ccc(N2C(=O)CC(N(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)(C)C)C2=O)cc1.
What is the InChIKey of N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is XVRQJZMVYCOUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-33-21-8-6-20(7-9-21)28-23(30)13-22(24(28)31)29(26(2,3)4)25(32)27-14-17-10-18(15-27)12-19(11-17)16-27/h6-9,17-19,22H,5,10-16H2,1-4H3.
What are the key properties of N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 23972675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).