N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide

C27H30N2O4 — CID 23860842

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
SMILESCOc1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H30N2O4/c1-19-7-6-10-21(17-19)26(31)28(16-15-20-8-4-3-5-9-20)24-18-25(30)29(27(24)32)22-11-13-23(33-2)14-12-22/h6-8,10-14,17,24H,3-5,9,15-16,18H2,1-2H3
InChIKeyYXDSAKXVWFCEFW-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.67
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide (PubChem CID 23860842) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
PubChem CID23860842
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
SMILESCOc1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H30N2O4/c1-19-7-6-10-21(17-19)26(31)28(16-15-20-8-4-3-5-9-20)24-18-25(30)29(27(24)32)22-11-13-23(33-2)14-12-22/h6-8,10-14,17,24H,3-5,9,15-16,18H2,1-2H3
InChIKeyYXDSAKXVWFCEFW-UHFFFAOYSA-N
XLogP4.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23888598
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methylbenzamide
CID 23972636
3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 1037119
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23860772
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23888600
methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743911
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23859261
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886978
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-fluorobenzamide
CID 23888489
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944573
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 41021064

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide (CID 23860842) is N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide is COc1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?
The InChIKey is YXDSAKXVWFCEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-19-7-6-10-21(17-19)26(31)28(16-15-20-8-4-3-5-9-20)24-18-25(30)29(27(24)32)22-11-13-23(33-2)14-12-22/h6-8,10-14,17,24H,3-5,9,15-16,18H2,1-2H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide has a molecular weight of 446.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 23860842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).