N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C29H32N2O3 — CID 2922015

IUPACN-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCC(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32N2O3/c1-18(29-15-20-11-21(16-29)13-22(12-20)17-29)30-26(32)25(14-19-7-3-2-4-8-19)31-27(33)23-9-5-6-10-24(23)28(31)34/h2-10,18,20-22,25H,11-17H2,1H3,(H,30,32)
InChIKeyHLEJMAMGRXTQLV-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.61
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 2922015) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID2922015
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCC(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H32N2O3/c1-18(29-15-20-11-21(16-29)13-22(12-20)17-29)30-26(32)25(14-19-7-3-2-4-8-19)31-27(33)23-9-5-6-10-24(23)28(31)34/h2-10,18,20-22,25H,11-17H2,1H3,(H,30,32)
InChIKeyHLEJMAMGRXTQLV-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.61
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

2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]propyl]-3-phenylpropanamide
CID 4158596
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 3890991
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2R)-N-[(S)-cyclopentyl(phenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1325904
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8927721

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 2922015) is N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is CC(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is HLEJMAMGRXTQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-18(29-15-20-11-21(16-29)13-22(12-20)17-29)30-26(32)25(14-19-7-3-2-4-8-19)31-27(33)23-9-5-6-10-24(23)28(31)34/h2-10,18,20-22,25H,11-17H2,1H3,(H,30,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 456.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 2922015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).