N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide

C27H31N3O5 — CID 23998892

IUPACN-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(CCN(C(=O)CC(C)(C)C)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC
InChIInChI=1S/C27H31N3O5/c1-27(2,3)16-25(32)29(13-12-18-8-11-22(34-4)23(14-18)35-5)21-15-24(31)30(26(21)33)20-9-6-19(17-28)7-10-20/h6-11,14,21H,12-13,15-16H2,1-5H3
InChIKeyIIUYEMYBGMADPO-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.71
Rot. Bonds8

About N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide

N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide (PubChem CID 23998892) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide
PubChem CID23998892
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(CCN(C(=O)CC(C)(C)C)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC
InChIInChI=1S/C27H31N3O5/c1-27(2,3)16-25(32)29(13-12-18-8-11-22(34-4)23(14-18)35-5)21-15-24(31)30(26(21)33)20-9-6-19(17-28)7-10-20/h6-11,14,21H,12-13,15-16H2,1-5H3
InChIKeyIIUYEMYBGMADPO-UHFFFAOYSA-N
XLogP3.71
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 23943161
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 1044879
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propanamide
CID 1109209
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-N-(2-phenylethyl)butanamide
CID 23743857
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 23998874
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23802080
4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 2866845
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanecarboxamide
CID 23943112

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide (CID 23998892) is N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide is COc1ccc(CCN(C(=O)CC(C)(C)C)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC.
What is the InChIKey of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide?
The InChIKey is IIUYEMYBGMADPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)16-25(32)29(13-12-18-8-11-22(34-4)23(14-18)35-5)21-15-24(31)30(26(21)33)20-9-6-19(17-28)7-10-20/h6-11,14,21H,12-13,15-16H2,1-5H3.
What are the key properties of N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide?
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide has a molecular weight of 477.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23998892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).