N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide

C31H39N3O6 — CID 19241893

IUPACN-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C31H39N3O6/c1-6-39-24-19-23(33-27(36)20-12-9-8-10-13-20)25(40-7-2)18-22(24)32-26(35)14-11-17-34-28(37)21-15-16-31(5,29(34)38)30(21,3)4/h8-10,12-13,18-19,21H,6-7,11,14-17H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyLFVOPGSQXICEEG-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.27
Rot. Bonds11

About N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide

N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide (PubChem CID 19241893) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide
PubChem CID19241893
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC NameN-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C31H39N3O6/c1-6-39-24-19-23(33-27(36)20-12-9-8-10-13-20)25(40-7-2)18-22(24)32-26(35)14-11-17-34-28(37)21-15-16-31(5,29(34)38)30(21,3)4/h8-10,12-13,18-19,21H,6-7,11,14-17H2,1-5H3,(H,32,35)(H,33,36)
InChIKeyLFVOPGSQXICEEG-UHFFFAOYSA-N
XLogP5.27
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
ethyl 4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]benzoate
CID 19241750
N-[4-[3-[butyl(methyl)amino]propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 108795354
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[4-(3-aminopropanoylamino)-2,5-diethoxyphenyl]benzamide;hydrochloride
CID 119265923
N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242119
N-[2,5-diethoxy-4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]benzamide
CID 29457055
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 1172876
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
N-[2,5-diethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]benzamide
CID 19237102

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide?
The IUPAC name of N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide (CID 19241893) is N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide?
The canonical SMILES for N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide?
The InChIKey is LFVOPGSQXICEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-6-39-24-19-23(33-27(36)20-12-9-8-10-13-20)25(40-7-2)18-22(24)32-26(35)14-11-17-34-28(37)21-15-16-31(5,29(34)38)30(21,3)4/h8-10,12-13,18-19,21H,6-7,11,14-17H2,1-5H3,(H,32,35)(H,33,36).
What are the key properties of N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide?
N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide has a molecular weight of 549.67 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]phenyl]benzamide is sourced from PubChem (CID 19241893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).