N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C29H36N2O3 — CID 19241511

IUPACN-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCCc1cccc(CC)c1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C29H36N2O3/c1-6-20-14-11-15-21(7-2)24(20)30-25(32)23(18-19-12-9-8-10-13-19)31-26(33)22-16-17-29(5,27(31)34)28(22,3)4/h8-15,22-23H,6-7,16-18H2,1-5H3,(H,30,32)
InChIKeyIAAYPXHXQZSKQR-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.17
Rot. Bonds7

About N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19241511) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID19241511
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC NameN-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCCc1cccc(CC)c1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C29H36N2O3/c1-6-20-14-11-15-21(7-2)24(20)30-25(32)23(18-19-12-9-8-10-13-19)31-26(33)22-16-17-29(5,27(31)34)28(22,3)4/h8-15,22-23H,6-7,16-18H2,1-5H3,(H,30,32)
InChIKeyIAAYPXHXQZSKQR-UHFFFAOYSA-N
XLogP5.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-1-yl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241605
N-(3-methylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241494
N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241561
N-(4-ethoxyphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241516
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241488
ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
CID 19241527
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241686
N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241612
2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19241565
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241589
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241646
ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19241691

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19241511) is N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CCc1cccc(CC)c1NC(=O)C(Cc1ccccc1)N1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is IAAYPXHXQZSKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-6-20-14-11-15-21(7-2)24(20)30-25(32)23(18-19-12-9-8-10-13-19)31-26(33)22-16-17-29(5,27(31)34)28(22,3)4/h8-15,22-23H,6-7,16-18H2,1-5H3,(H,30,32).
What are the key properties of N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 460.62 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19241511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).