N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

C28H31N3O2 — CID 20905633

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCCN(CC)c1ccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c(C)c1
InChIInChI=1S/C28H31N3O2/c1-4-30(5-2)23-15-16-25(20(3)17-23)29-27(32)26(18-21-11-7-6-8-12-21)31-19-22-13-9-10-14-24(22)28(31)33/h6-17,26H,4-5,18-19H2,1-3H3,(H,29,32)
InChIKeyLPCFKBYRERRWEW-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.05
Rot. Bonds8

About N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (PubChem CID 20905633) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
PubChem CID20905633
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCCN(CC)c1ccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c(C)c1
InChIInChI=1S/C28H31N3O2/c1-4-30(5-2)23-15-16-25(20(3)17-23)29-27(32)26(18-21-11-7-6-8-12-21)31-19-22-13-9-10-14-24(22)28(31)33/h6-17,26H,4-5,18-19H2,1-3H3,(H,29,32)
InChIKeyLPCFKBYRERRWEW-UHFFFAOYSA-N
XLogP5.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688537
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688600
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
2-(3-oxo-1H-isoindol-2-yl)-N-(3-phenoxyphenyl)-3-phenylpropanamide
CID 56933248
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (CID 20905633) is N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is CCN(CC)c1ccc(NC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The InChIKey is LPCFKBYRERRWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-30(5-2)23-15-16-25(20(3)17-23)29-27(32)26(18-21-11-7-6-8-12-21)31-19-22-13-9-10-14-24(22)28(31)33/h6-17,26H,4-5,18-19H2,1-3H3,(H,29,32).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide has a molecular weight of 441.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 20905633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).